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ACROSORGANICS-ZINC00895210

 MMsINC code: MMs00008148
Type: Neutral
Formula: C4H5N3O
SMILES:   O=C1N=C(N)C=CN1
InChI:   InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.5655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.104 g/mol  logS: -0.61381  SlogP: -0.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.78328e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09769  Sterimol/B3: 2.53391
  Sterimol/B4: 5.02125  Sterimol/L: 8.28675 
 
 Surface and Volume Properties
  Accessible surface: 256.134  Positive charged surface: 151.167  Negative charged surface: 104.967  Volume: 97.75
  Hydrophobic surface: 81.4453  Hydrophilic surface: 174.6887
 
 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.