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NCID-ZINC01847078

 MMsINC code: MMs02371179
Type: Ionized
Formula: C12H17N4O+
SMILES:   O=C1NC=Nc2[nH]cc(c12)C[NH+]1CCCCC1
InChI:   InChI=1/C12H16N4O/c17-12-10-9(6-13-11(10)14-8-15-12)7-16-4-2-1-3-5-16/h6,8H,1-5,7H2,(H2,13,14,15,17)/p+1

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Potential Energy
Epot(MMFF94)=-8.25724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -1.44342  SlogP: 0.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117913  Sterimol/B1: 2.41898  Sterimol/B2: 3.17354  Sterimol/B3: 3.81273
  Sterimol/B4: 6.06883  Sterimol/L: 13.2308 
 
 Surface and Volume Properties
  Accessible surface: 441.505  Positive charged surface: 339.576  Negative charged surface: 101.93  Volume: 228.875
  Hydrophobic surface: 264.677  Hydrophilic surface: 176.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02371178
NCID-ZINC01847078