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NCID-ZINC01581660

 MMsINC code: MMs02238934
Type: Neutral
Formula: C8H13N3O2
SMILES:   O(C(=O)N1CCC(N)(CC1)C#N)C
InChI:   InChI=1/C8H13N3O2/c1-13-7(12)11-4-2-8(10,6-9)3-5-11/h2-5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.56675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.35505  SlogP: 0.069684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153552  Sterimol/B1: 2.96638  Sterimol/B2: 3.25915  Sterimol/B3: 4.25607
  Sterimol/B4: 4.56939  Sterimol/L: 11.4723 
 
 Surface and Volume Properties
  Accessible surface: 378.455  Positive charged surface: 284.695  Negative charged surface: 93.7603  Volume: 176.25
  Hydrophobic surface: 231.1  Hydrophilic surface: 147.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.