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ACROSORGANICS-ZINC06662162

 MMsINC code: MMs00019095
Type: Neutral
Formula: C7H10N2O
SMILES:   OCC(N)c1cccnc1
InChI:   InChI=1/C7H10N2O/c8-7(5-10)6-2-1-3-9-4-6/h1-4,7,10H,5,8H2/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.81 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: 0.16397  Sterimol/B1: 2.54995  Sterimol/B2: 3.01451  Sterimol/B3: 3.1078
  Sterimol/B4: 4.28419  Sterimol/L: 10.6271 
 
 Surface and Volume Properties
  Accessible surface: 324.97  Positive charged surface: 241.546  Negative charged surface: 83.4239  Volume: 139.125
  Hydrophobic surface: 204.395  Hydrophilic surface: 120.575
 
 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.