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CHEMSTAR-ZINC00406178

MMsINC code: MMs01075014

Type: Neutral
Formula: C7H9N5O2
SMILES:   O=C1N(C)C(=O)N(c2ncn(N)c12)C
InChI:   InChI=1/C7H9N5O2/c1-10-5-4(12(8)3-9-5)6(13)11(2)7(10)14/h3H,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-21.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.182 g/mol  logS: -0.77425  SlogP: -0.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366927  Sterimol/B1: 2.12646  Sterimol/B2: 2.51829  Sterimol/B3: 2.56212
  Sterimol/B4: 7.11862  Sterimol/L: 10.0147 
 
 Surface and Volume Properties
  Accessible surface: 363.598  Positive charged surface: 287.829  Negative charged surface: 75.7686  Volume: 167.125
  Hydrophobic surface: 199.893  Hydrophilic surface: 163.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.