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ACROSORGANICS-ZINC01613622

 MMsINC code: MMs00009895
Type: Neutral
Formula: C4H4N2O
SMILES:   O=C1NC=CC=N1
InChI:   InChI=1/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.65461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.089 g/mol  logS: -0.3678  SlogP: 0.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4116e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09814  Sterimol/B3: 3.32725
  Sterimol/B4: 3.83711  Sterimol/L: 7.72591 
 
 Surface and Volume Properties
  Accessible surface: 236.667  Positive charged surface: 139.164  Negative charged surface: 97.5028  Volume: 87
  Hydrophobic surface: 109.21  Hydrophilic surface: 127.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.