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NCID-ZINC01602807

 MMsINC code: MMs02255580
Type: Neutral
Formula: C5H8N4
SMILES:   n1c(cc(nc1N)N)C
InChI:   InChI=1/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: -0.95589  SlogP: -0.05058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255651  Sterimol/B1: 2.09787  Sterimol/B2: 2.51202  Sterimol/B3: 4.16457
  Sterimol/B4: 4.82034  Sterimol/L: 8.60473 
 
 Surface and Volume Properties
  Accessible surface: 306.095  Positive charged surface: 221.86  Negative charged surface: 84.2349  Volume: 118.75
  Hydrophobic surface: 121.284  Hydrophilic surface: 184.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.