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MAYBRIDGE-ZINC00109876

 MMsINC code: MMs02133214
Type: Neutral
Formula: C7H7N5
SMILES:   n1c2ncnc(N)c2cnc1C
InChI:   InChI=1/C7H7N5/c1-4-9-2-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.01949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.168 g/mol  logS: -1.82621  SlogP: 0.31042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136368  Sterimol/B1: 2.09864  Sterimol/B2: 2.51205  Sterimol/B3: 3.8889
  Sterimol/B4: 4.40491  Sterimol/L: 10.515 
 
 Surface and Volume Properties
  Accessible surface: 331.587  Positive charged surface: 235.94  Negative charged surface: 90.3358  Volume: 147
  Hydrophobic surface: 152.067  Hydrophilic surface: 179.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.