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NCID-ZINC01674539

 MMsINC code: MMs02310077
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1NC(=O)NC(=C1)CCCCC
InChI:   InChI=1/C9H14N2O2/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h6H,2-5H2,1H3,(H2,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -2.46664  SlogP: 1.29  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670746  Sterimol/B1: 2.76108  Sterimol/B2: 3.42465  Sterimol/B3: 3.881
  Sterimol/B4: 4.03326  Sterimol/L: 13.2054 
 
 Surface and Volume Properties
  Accessible surface: 401.203  Positive charged surface: 262.917  Negative charged surface: 138.286  Volume: 180.75
  Hydrophobic surface: 220.478  Hydrophilic surface: 180.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.