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ACROSORGANICS-ZINC00967362

 MMsINC code: MMs00008340
Type: Neutral
Formula: C5H6N6
SMILES:   [nH]1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.39806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -1.8267  SlogP: -0.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.76618e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09873  Sterimol/B3: 3.26639
  Sterimol/B4: 5.12844  Sterimol/L: 10.3482 
 
 Surface and Volume Properties
  Accessible surface: 313.765  Positive charged surface: 250.746  Negative charged surface: 63.019  Volume: 126.625
  Hydrophobic surface: 75.0637  Hydrophilic surface: 238.7013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.