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OAKWOOD-ZINC04243957

 MMsINC code: MMs02549191
Type: Ionized
Formula: C10H18N3O+
SMILES:   O1CCCC1C[NH2+]Cc1nccn1C
InChI:   InChI=1/C10H17N3O/c1-13-5-4-12-10(13)8-11-7-9-3-2-6-14-9/h4-5,9,11H,2-3,6-8H2,1H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=12.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.274 g/mol  logS: -0.12606  SlogP: 0.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727806  Sterimol/B1: 2.23381  Sterimol/B2: 3.03581  Sterimol/B3: 3.85321
  Sterimol/B4: 5.89426  Sterimol/L: 13.9935 
 
 Surface and Volume Properties
  Accessible surface: 438.522  Positive charged surface: 383.727  Negative charged surface: 54.7948  Volume: 207.5
  Hydrophobic surface: 375.111  Hydrophilic surface: 63.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02549190
OAKWOOD-ZINC04243957