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NCID-ZINC01622174

 MMsINC code: MMs02269992
Type: Neutral
Formula: C7H9N5O
SMILES:   O(C)c1[nH]c2ncnc(NC)c2n1
InChI:   InChI=1/C7H9N5O/c1-8-5-4-6(10-3-9-5)12-7(11-4)13-2/h3H,1-2H3,(H2,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -2.23178  SlogP: 0.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02031  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 2.5706
  Sterimol/B4: 6.18131  Sterimol/L: 11.4704 
 
 Surface and Volume Properties
  Accessible surface: 374.257  Positive charged surface: 333.744  Negative charged surface: 40.5136  Volume: 162.5
  Hydrophobic surface: 220.652  Hydrophilic surface: 153.605
 
 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.