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PUBCHEM-ZINC05942418

 MMsINC code: MMs03454582
Type: Neutral
Formula: C10H15N3O
SMILES:   O=C(NCCCn1ccnc1)C1CC1
InChI:   InChI=1/C10H15N3O/c14-10(9-2-3-9)12-4-1-6-13-7-5-11-8-13/h5,7-9H,1-4,6H2,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -0.56631  SlogP: 1.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064288  Sterimol/B1: 2.27476  Sterimol/B2: 2.96247  Sterimol/B3: 3.72215
  Sterimol/B4: 4.1082  Sterimol/L: 15.0115 
 
 Surface and Volume Properties
  Accessible surface: 443.27  Positive charged surface: 329.112  Negative charged surface: 114.158  Volume: 201.125
  Hydrophobic surface: 314.651  Hydrophilic surface: 128.619
 
 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.