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APOLLO-ZINC00160300

 MMsINC code: MMs00045773
Type: Neutral
Formula: C7H10N2O
SMILES:   O=C(n1ccnc1)CCC
InChI:   InChI=1/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.99477  SlogP: 1.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341836  Sterimol/B1: 2.37617  Sterimol/B2: 2.37813  Sterimol/B3: 3.22912
  Sterimol/B4: 3.88486  Sterimol/L: 12.0492 
 
 Surface and Volume Properties
  Accessible surface: 331.635  Positive charged surface: 238.204  Negative charged surface: 93.4304  Volume: 141.5
  Hydrophobic surface: 234.317  Hydrophilic surface: 97.318
 
 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.