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ASINEX-ZINC00189569

MMsINC code: MMs00088394

Type: Neutral
Formula: C11H15N3O
SMILES:   O=C(Nc1cccnc1)N1CCCCC1
InChI:   InChI=1/C11H15N3O/c15-11(14-7-2-1-3-8-14)13-10-5-4-6-12-9-10/h4-6,9H,1-3,7-8H2,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -0.81821  SlogP: 2.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427313  Sterimol/B1: 3.03325  Sterimol/B2: 3.0624  Sterimol/B3: 3.10042
  Sterimol/B4: 4.53144  Sterimol/L: 13.7172 
 
 Surface and Volume Properties
  Accessible surface: 420.352  Positive charged surface: 325.619  Negative charged surface: 94.7333  Volume: 202.875
  Hydrophobic surface: 371.355  Hydrophilic surface: 48.997
 
 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: no related molecules available.