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APOLLO-ZINC04245374

 MMsINC code: MMs00057062
Type: Neutral
Formula: C7H10N2O
SMILES:   OC(CN)c1cccnc1
InChI:   InChI=1/C7H10N2O/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5,7,10H,4,8H2/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: 0.41088  SlogP: 0.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988375  Sterimol/B1: 2.66019  Sterimol/B2: 2.77136  Sterimol/B3: 3.07644
  Sterimol/B4: 4.43919  Sterimol/L: 10.8224 
 
 Surface and Volume Properties
  Accessible surface: 322.711  Positive charged surface: 237.936  Negative charged surface: 84.7746  Volume: 139.125
  Hydrophobic surface: 206.037  Hydrophilic surface: 116.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.