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CHEMBLOCK-ZINC01078870

 MMsINC code: MMs00514742
Type: Neutral
Formula: C5H6N6O
SMILES:   o1nc2c(nc(nc2NC)N)n1
InChI:   InChI=1/C5H6N6O/c1-7-3-2-4(11-12-10-2)9-5(6)8-3/h1H3,(H3,6,7,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -1.93723  SlogP: -0.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210157  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 4.34476
  Sterimol/B4: 4.90273  Sterimol/L: 9.96412 
 
 Surface and Volume Properties
  Accessible surface: 323.527  Positive charged surface: 239.212  Negative charged surface: 84.3148  Volume: 134.375
  Hydrophobic surface: 87.1404  Hydrophilic surface: 236.3866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.