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ACROSORGANICS-ZINC01669650

 MMsINC code: MMs00010481
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C1NC=NC(N)=C1N
InChI:   InChI=1/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.36591  SlogP: -1.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.49976e-07  Sterimol/B1: 2.09633  Sterimol/B2: 2.09814  Sterimol/B3: 2.63661
  Sterimol/B4: 5.1254  Sterimol/L: 8.03713 
 
 Surface and Volume Properties
  Accessible surface: 270.992  Positive charged surface: 200.849  Negative charged surface: 70.1425  Volume: 108.125
  Hydrophobic surface: 30.7789  Hydrophilic surface: 240.2131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.