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NCID-ZINC04771764

 MMsINC code: MMs02402845
Type: Ionized
Formula: C15H16N3O3-
SMILES:   O=C1NC(=NC(C(=O)[O-])=C1CCCCc1ccccc1)N
InChI:   InChI=1/C15H17N3O3/c16-15-17-12(14(20)21)11(13(19)18-15)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21)(H3,16,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=13.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.311 g/mol  logS: -4.23367  SlogP: -0.15213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355749  Sterimol/B1: 3.00139  Sterimol/B2: 3.53517  Sterimol/B3: 3.99476
  Sterimol/B4: 4.95241  Sterimol/L: 17.3385 
 
 Surface and Volume Properties
  Accessible surface: 537.396  Positive charged surface: 310.222  Negative charged surface: 227.174  Volume: 269.75
  Hydrophobic surface: 296.677  Hydrophilic surface: 240.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02402844
NCID-ZINC04771764