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IFLAB-ZINC04518801

 MMsINC code: MMs02058047
Type: Neutral
Formula: C21H17N5O4
SMILES:   O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3ccc(cc3)CC)ccc2OC1
InChI:   InChI=1/C21H17N5O4/c1-2-11-3-5-12(6-4-11)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)13-7-8-14-15(9-13)30-10-29-14/h3-9H,2,10H2,1H3,(H2,22,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.398 g/mol  logS: -6.57348  SlogP: 3.21717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147328  Sterimol/B1: 2.04518  Sterimol/B2: 2.5758  Sterimol/B3: 3.45399
  Sterimol/B4: 10.3127  Sterimol/L: 17.2299 
 
 Surface and Volume Properties
  Accessible surface: 628.432  Positive charged surface: 386.27  Negative charged surface: 236.983  Volume: 353.5
  Hydrophobic surface: 360.011  Hydrophilic surface: 268.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.