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NCID-ZINC01656315

 MMsINC code: MMs02294821
Type: Neutral
Formula: C6H13N3O2
SMILES:   O1CCN(CC1)CNC(=O)N
InChI:   InChI=1/C6H13N3O2/c7-6(10)8-5-9-1-3-11-4-2-9/h1-5H2,(H3,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.189 g/mol  logS: 0.39481  SlogP: -1.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123053  Sterimol/B1: 2.64413  Sterimol/B2: 2.90444  Sterimol/B3: 3.18887
  Sterimol/B4: 5.30681  Sterimol/L: 11.109 
 
 Surface and Volume Properties
  Accessible surface: 343.969  Positive charged surface: 292.988  Negative charged surface: 50.9805  Volume: 151.375
  Hydrophobic surface: 193.803  Hydrophilic surface: 150.166
 
 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: no related molecules available.