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NCID-ZINC04430689

 MMsINC code: MMs02388357
Type: Neutral
Formula: C5H6N6
SMILES:   [nH]1nc2c(ncnc2NC)n1
InChI:   InChI=1/C5H6N6/c1-6-4-3-5(8-2-7-4)10-11-9-3/h2H,1H3,(H2,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -0.93174  SlogP: -0.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188494  Sterimol/B1: 2.37438  Sterimol/B2: 2.37561  Sterimol/B3: 2.9381
  Sterimol/B4: 5.26225  Sterimol/L: 10.0273 
 
 Surface and Volume Properties
  Accessible surface: 313.169  Positive charged surface: 240.687  Negative charged surface: 72.4825  Volume: 131.25
  Hydrophobic surface: 109.701  Hydrophilic surface: 203.468
 
 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.