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ENAMINE-ZINC03246442

 MMsINC code: MMs01327983
Type: Neutral
Formula: C16H17N4O3+
SMILES:   Oc1c2c([nH+]c(N)c1)N(Cc1ccccc1)C(=O)N(CC)C2=O
InChI:   InChI=1/C16H16N4O3/c1-2-19-15(22)13-11(21)8-12(17)18-14(13)20(16(19)23)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H3,17,18,21)/p+1

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Potential Energy
Epot(MMFF94)=2.24282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -2.51995  SlogP: 1.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151024  Sterimol/B1: 2.41588  Sterimol/B2: 3.39957  Sterimol/B3: 4.69928
  Sterimol/B4: 7.69968  Sterimol/L: 13.4787 
 
 Surface and Volume Properties
  Accessible surface: 514.828  Positive charged surface: 341.29  Negative charged surface: 173.538  Volume: 290.625
  Hydrophobic surface: 327.796  Hydrophilic surface: 187.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01327984
ENAMINE-ZINC03246442