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OTAVA-ZINC04226431

 MMsINC code: MMs02583186
Type: Neutral
Formula: C18H17N3O2
SMILES:   OC(=O)c1cc2c(nc(cc2NCCc2ccncc2)C)cc1
InChI:   InChI=1/C18H17N3O2/c1-12-10-17(20-9-6-13-4-7-19-8-5-13)15-11-14(18(22)23)2-3-16(15)21-12/h2-5,7-8,10-11H,6,9H2,1H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -2.6239  SlogP: 3.29099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484009  Sterimol/B1: 2.06214  Sterimol/B2: 3.62072  Sterimol/B3: 3.62368
  Sterimol/B4: 9.77381  Sterimol/L: 15.9226 
 
 Surface and Volume Properties
  Accessible surface: 570.166  Positive charged surface: 372.406  Negative charged surface: 192.168  Volume: 295.75
  Hydrophobic surface: 428.797  Hydrophilic surface: 141.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02583187
OTAVA-ZINC04226431