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CHEMBLOCK-ZINC02522314

 MMsINC code: MMs00532765
Type: Neutral
Formula: C7H11N2O+
SMILES:   O=C(C[n+]1ccn(c1)C)C
InChI:   InChI=1/C7H11N2O/c1-7(10)5-9-4-3-8(2)6-9/h3-4,6H,5H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=30.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.178 g/mol  logS: -0.09144  SlogP: 0.5272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796715  Sterimol/B1: 2.92253  Sterimol/B2: 2.92881  Sterimol/B3: 3.32315
  Sterimol/B4: 4.31655  Sterimol/L: 11.0942 
 
 Surface and Volume Properties
  Accessible surface: 344.373  Positive charged surface: 294.611  Negative charged surface: 49.7627  Volume: 145.125
  Hydrophobic surface: 228.038  Hydrophilic surface: 116.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.