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MAYBRIDGE-ZINC04287704

 MMsINC code: MMs02162945
Type: Neutral
Formula: C11H13N3O
SMILES:   o1c2c(cc1)c(ncc2)N1CCNCC1
InChI:   InChI=1/C11H13N3O/c1-3-13-11(9-2-8-15-10(1)9)14-6-4-12-5-7-14/h1-3,8,12H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.72652  SlogP: 1.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061438  Sterimol/B1: 2.93576  Sterimol/B2: 3.22127  Sterimol/B3: 3.3959
  Sterimol/B4: 6.03246  Sterimol/L: 11.3754 
 
 Surface and Volume Properties
  Accessible surface: 397.706  Positive charged surface: 299.519  Negative charged surface: 93.4774  Volume: 197.375
  Hydrophobic surface: 332.677  Hydrophilic surface: 65.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02162946
MAYBRIDGE-ZINC04287704