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ENAMINE-ZINC06585472

 MMsINC code: MMs01677991
Type: Neutral
Formula: C7H8N4O4
SMILES:   O=C1NC(=O)NC(=O)C1=CNCC(=O)N
InChI:   InChI=1/C7H8N4O4/c8-4(12)2-9-1-3-5(13)10-7(15)11-6(3)14/h1,9H,2H2,(H2,8,12)(H2,10,11,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.20602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.165 g/mol  logS: -0.85545  SlogP: -2.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00831107  Sterimol/B1: 2.26254  Sterimol/B2: 2.46403  Sterimol/B3: 3.65893
  Sterimol/B4: 4.31033  Sterimol/L: 13.3953 
 
 Surface and Volume Properties
  Accessible surface: 383.928  Positive charged surface: 232.359  Negative charged surface: 151.569  Volume: 167.5
  Hydrophobic surface: 69.6884  Hydrophilic surface: 314.2396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.