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PUBCHEM-ZINC02512263

 MMsINC code: MMs02891085
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C1NC(=O)N(C1)CCCC
InChI:   InChI=1/C7H12N2O2/c1-2-3-4-9-5-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -1.07869  SlogP: 0.3383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108102  Sterimol/B1: 2.12559  Sterimol/B2: 3.15094  Sterimol/B3: 3.79768
  Sterimol/B4: 4.11165  Sterimol/L: 12.1475 
 
 Surface and Volume Properties
  Accessible surface: 352.543  Positive charged surface: 247.277  Negative charged surface: 105.266  Volume: 154.125
  Hydrophobic surface: 188.821  Hydrophilic surface: 163.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.