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IBS-ZINC00551546

 MMsINC code: MMs01754259
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(n1ccnc1)N1CCCCC1
InChI:   InChI=1/C9H13N3O/c13-9(12-7-4-10-8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -0.7598  SlogP: 1.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113613  Sterimol/B1: 3.06028  Sterimol/B2: 3.07884  Sterimol/B3: 3.2941
  Sterimol/B4: 5.08367  Sterimol/L: 10.9218 
 
 Surface and Volume Properties
  Accessible surface: 366.831  Positive charged surface: 284.639  Negative charged surface: 82.1917  Volume: 174.125
  Hydrophobic surface: 299.355  Hydrophilic surface: 67.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.