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ACROSORGANICS-ZINC00403050

 MMsINC code: MMs00007581
Type: Neutral
Formula: C6H7N5
SMILES:   n1c-2ncnc-2c(n(c1)C)N
InChI:   InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -1.39809  SlogP: 0.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185165  Sterimol/B1: 2.37347  Sterimol/B2: 2.37663  Sterimol/B3: 3.87575
  Sterimol/B4: 4.01298  Sterimol/L: 10.4389 
 
 Surface and Volume Properties
  Accessible surface: 311.193  Positive charged surface: 236.404  Negative charged surface: 74.7891  Volume: 137.375
  Hydrophobic surface: 171.62  Hydrophilic surface: 139.573
 
 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.