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PUBCHEM-ZINC05839599

 MMsINC code: MMs03409988
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=C1NC(CC1)C(=O)NCCC#N
InChI:   InChI=1/C8H11N3O2/c9-4-1-5-10-8(13)6-2-3-7(12)11-6/h6H,1-3,5H2,(H,10,13)(H,11,12)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.4275  SlogP: -0.705116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609573  Sterimol/B1: 2.42981  Sterimol/B2: 2.52751  Sterimol/B3: 3.35544
  Sterimol/B4: 4.49265  Sterimol/L: 14.014 
 
 Surface and Volume Properties
  Accessible surface: 392.37  Positive charged surface: 258.239  Negative charged surface: 134.131  Volume: 170
  Hydrophobic surface: 188.755  Hydrophilic surface: 203.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.