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NCID-ZINC01691336

 MMsINC code: MMs02323445
Type: Ionized
Formula: C9H13N4O+
SMILES:   O=C1NC=Nc2[nH]cc(c12)C[NH+](C)C
InChI:   InChI=1/C9H12N4O/c1-13(2)4-6-3-10-8-7(6)9(14)12-5-11-8/h3,5H,4H2,1-2H3,(H2,10,11,12,14)/p+1

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Potential Energy
Epot(MMFF94)=-11.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.23 g/mol  logS: -0.68927  SlogP: -0.6712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127764  Sterimol/B1: 1.969  Sterimol/B2: 4.05282  Sterimol/B3: 4.69545
  Sterimol/B4: 5.00614  Sterimol/L: 11.3197 
 
 Surface and Volume Properties
  Accessible surface: 383.954  Positive charged surface: 309.106  Negative charged surface: 74.8481  Volume: 187.125
  Hydrophobic surface: 184.937  Hydrophilic surface: 199.017
 
 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:


MMs02323444
NCID-ZINC01691336