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NCID-ZINC01685634

 MMsINC code: MMs02318790
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NC(=O)N(C=C1)CCCC
InChI:   InChI=1/C8H12N2O2/c1-2-3-5-10-6-4-7(11)9-8(10)12/h4,6H,2-3,5H2,1H3,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.35126  SlogP: 0.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936752  Sterimol/B1: 2.10498  Sterimol/B2: 3.60075  Sterimol/B3: 3.88933
  Sterimol/B4: 3.97326  Sterimol/L: 12.7049 
 
 Surface and Volume Properties
  Accessible surface: 365.654  Positive charged surface: 235.63  Negative charged surface: 130.024  Volume: 165.375
  Hydrophobic surface: 223.241  Hydrophilic surface: 142.413
 
 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.