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IFLAB-ZINC05154643

 MMsINC code: MMs02076389
Type: Neutral
Formula: C14H16N4O3
SMILES:   O=C1NC(=NN=C1C(C)(C)C)Nc1ccccc1C(O)=O
InChI:   InChI=1/C14H16N4O3/c1-14(2,3)10-11(19)16-13(18-17-10)15-9-7-5-4-6-8(9)12(20)21/h4-7H,1-3H3,(H,20,21)(H2,15,16,18,19)

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Potential Energy
Epot(MMFF94)=76.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.307 g/mol  logS: -3.17922  SlogP: 1.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686081  Sterimol/B1: 2.64997  Sterimol/B2: 3.31209  Sterimol/B3: 4.13874
  Sterimol/B4: 5.85328  Sterimol/L: 14.1689 
 
 Surface and Volume Properties
  Accessible surface: 508.639  Positive charged surface: 312.77  Negative charged surface: 195.869  Volume: 265
  Hydrophobic surface: 274.029  Hydrophilic surface: 234.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02076390
IFLAB-ZINC05154643