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NCID-ZINC01602923

 MMsINC code: MMs02255676
Type: Ionized
Formula: C21H18N4O5-2
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc2)cccc3)cc1
InChI:   InChI=1/C21H20N4O5/c26-19(27)10-9-18(21(29)30)25-20(28)13-5-7-14(8-6-13)22-11-15-12-23-16-3-1-2-4-17(16)24-15/h1-8,12,18,22H,9-11H2,(H,25,28)(H,26,27)(H,29,30)/p-2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.398 g/mol  logS: -3.14376  SlogP: -0.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424281  Sterimol/B1: 3.97576  Sterimol/B2: 4.58711  Sterimol/B3: 5.04051
  Sterimol/B4: 5.25799  Sterimol/L: 20.8034 
 
 Surface and Volume Properties
  Accessible surface: 686.288  Positive charged surface: 367.933  Negative charged surface: 318.354  Volume: 368.5
  Hydrophobic surface: 411.597  Hydrophilic surface: 274.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02255675
NCID-ZINC01602923