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IBS-ZINC02212640

 MMsINC code: MMs01804492
Type: Neutral
Formula: C21H18N4O4
SMILES:   O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(O)=O)cccc3)C(C)C
InChI:   InChI=1/C21H18N4O4/c1-11(2)29-21(28)16-17-19(24-15-6-4-3-5-14(15)23-17)25(18(16)22)13-9-7-12(8-10-13)20(26)27/h3-11H,22H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -5.40796  SlogP: 3.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546135  Sterimol/B1: 1.969  Sterimol/B2: 3.42318  Sterimol/B3: 3.77998
  Sterimol/B4: 11.2924  Sterimol/L: 17.5405 
 
 Surface and Volume Properties
  Accessible surface: 660.471  Positive charged surface: 382.593  Negative charged surface: 277.877  Volume: 354.75
  Hydrophobic surface: 412.323  Hydrophilic surface: 248.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01804493
IBS-ZINC02212640