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NCID-ZINC01643157

 MMsINC code: MMs02284701
Type: Ionized
Formula: C14H17N4O2-
SMILES:   O=C([O-])c1ccccc1\C=N\N(C)C=1NCCCCN=1
InChI:   InChI=1/C14H18N4O2/c1-18(14-15-8-4-5-9-16-14)17-10-11-6-2-3-7-12(11)13(19)20/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)(H,19,20)/p-1/b17-10+

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Potential Energy
Epot(MMFF94)=40.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.316 g/mol  logS: -2.38248  SlogP: 0.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813833  Sterimol/B1: 2.16456  Sterimol/B2: 2.20902  Sterimol/B3: 5.64585
  Sterimol/B4: 6.78633  Sterimol/L: 14.7884 
 
 Surface and Volume Properties
  Accessible surface: 517.133  Positive charged surface: 355.019  Negative charged surface: 162.114  Volume: 266.375
  Hydrophobic surface: 399.245  Hydrophilic surface: 117.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02284700
NCID-ZINC01643157