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SIAL-ZINC05324976

 MMsINC code: MMs03929786
Type: Ionized
Formula: C15H16N3O3-
SMILES:   O=C1N=C(NC(=C1CCCCC(=O)[O-])c1ccccc1)N
InChI:   InChI=1/C15H17N3O3/c16-15-17-13(10-6-2-1-3-7-10)11(14(21)18-15)8-4-5-9-12(19)20/h1-3,6-7H,4-5,8-9H2,(H,19,20)(H3,16,17,18,21)/p-1

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Potential Energy
Epot(MMFF94)=2.44612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.311 g/mol  logS: -3.42722  SlogP: 0.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102419  Sterimol/B1: 2.56983  Sterimol/B2: 3.29338  Sterimol/B3: 3.49054
  Sterimol/B4: 9.00577  Sterimol/L: 14.7973 
 
 Surface and Volume Properties
  Accessible surface: 524.726  Positive charged surface: 313.809  Negative charged surface: 210.917  Volume: 273.75
  Hydrophobic surface: 276.177  Hydrophilic surface: 248.549
 
 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:


MMs03929785
SIAL-ZINC05324976