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PUBCHEM-ZINC05838011

MMsINC code: MMs03409110

Type: Neutral
Formula: C7H7N5O2
SMILES:   OC(=O)CNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C7H7N5O2/c13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6/h2-3,5H,1H2,(H,13,14)(H,8,9,10,11,12)/t5-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -1.3902  SlogP: -1.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545128  Sterimol/B1: 2.1494  Sterimol/B2: 2.40901  Sterimol/B3: 3.74242
  Sterimol/B4: 6.67517  Sterimol/L: 11.8163 
 
 Surface and Volume Properties
  Accessible surface: 366.156  Positive charged surface: 258.729  Negative charged surface: 107.427  Volume: 161
  Hydrophobic surface: 100.283  Hydrophilic surface: 265.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03409111
PUBCHEM-ZINC05838011