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PUBCHEM-ZINC04085862

 MMsINC code: MMs03089041
Type: Neutral
Formula: C7H11N5O3
SMILES:   O=C1N(C)C(=O)N(N(C)C)C(N)=C1N=O
InChI:   InChI=1/C7H11N5O3/c1-10(2)12-5(8)4(9-15)6(13)11(3)7(12)14/h8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.197 g/mol  logS: -0.51303  SlogP: -0.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16013  Sterimol/B1: 2.06004  Sterimol/B2: 3.54116  Sterimol/B3: 3.60574
  Sterimol/B4: 6.95752  Sterimol/L: 10.1648 
 
 Surface and Volume Properties
  Accessible surface: 376.433  Positive charged surface: 280.878  Negative charged surface: 95.5548  Volume: 181
  Hydrophobic surface: 264.172  Hydrophilic surface: 112.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.