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ENAMINE-ZINC04219193

 MMsINC code: MMs01536329
Type: Neutral
Formula: C9H17N3O2
SMILES:   O=C(N1CCNCC1)C(=O)NC(C)C
InChI:   InChI=1/C9H17N3O2/c1-7(2)11-8(13)9(14)12-5-3-10-4-6-12/h7,10H,3-6H2,1-2H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -0.39989  SlogP: -1.0572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749768  Sterimol/B1: 2.40702  Sterimol/B2: 2.86731  Sterimol/B3: 4.25236
  Sterimol/B4: 5.07978  Sterimol/L: 13.0223 
 
 Surface and Volume Properties
  Accessible surface: 417.541  Positive charged surface: 332.167  Negative charged surface: 85.3741  Volume: 198.25
  Hydrophobic surface: 281.53  Hydrophilic surface: 136.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01536330
ENAMINE-ZINC04219193