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PUBCHEM-ZINC00513002

MMsINC code: MMs02696707

Type: Neutral
Formula: C12H15N3O
SMILES:   O1CCCC1CNc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H15N3O/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8H2,(H2,13,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.8978  SlogP: 2.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336026  Sterimol/B1: 2.95643  Sterimol/B2: 3.04407  Sterimol/B3: 3.3118
  Sterimol/B4: 4.78401  Sterimol/L: 15.2145 
 
 Surface and Volume Properties
  Accessible surface: 457.367  Positive charged surface: 320.083  Negative charged surface: 137.283  Volume: 217.375
  Hydrophobic surface: 368.972  Hydrophilic surface: 88.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.