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PUBCHEM-ZINC06383120

 MMsINC code: MMs03698590
Type: Neutral
Formula: C14H14N6O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H14N6O3/c21-6-11(17-12(22)10-5-15-7-16-10)13(23)20-14-18-8-3-1-2-4-9(8)19-14/h1-5,7,11,21H,6H2,(H,15,16)(H,17,22)(H2,18,19,20,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.305 g/mol  logS: -3.10348  SlogP: 0.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342674  Sterimol/B1: 3.09331  Sterimol/B2: 3.12355  Sterimol/B3: 3.93127
  Sterimol/B4: 6.35745  Sterimol/L: 17.6521 
 
 Surface and Volume Properties
  Accessible surface: 558.473  Positive charged surface: 370.655  Negative charged surface: 187.817  Volume: 276.375
  Hydrophobic surface: 332.555  Hydrophilic surface: 225.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.