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OTAVA-ZINC01921676

 MMsINC code: MMs02567213
Type: Neutral
Formula: C13H13N3O3
SMILES:   Oc1ccc(Nc2nc(cc(n2)C)C)cc1C(O)=O
InChI:   InChI=1/C13H13N3O3/c1-7-5-8(2)15-13(14-7)16-9-3-4-11(17)10(6-9)12(18)19/h3-6,17H,1-2H3,(H,18,19)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.74403  SlogP: 2.24084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424708  Sterimol/B1: 2.11318  Sterimol/B2: 2.11654  Sterimol/B3: 3.72557
  Sterimol/B4: 6.59496  Sterimol/L: 14.609 
 
 Surface and Volume Properties
  Accessible surface: 481.886  Positive charged surface: 311.39  Negative charged surface: 170.497  Volume: 236.5
  Hydrophobic surface: 302.687  Hydrophilic surface: 179.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02567214
OTAVA-ZINC01921676