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PUBCHEM-ZINC05886191

 MMsINC code: MMs03429096
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=C1NC=2C(NC1=O)=CC1=NC3C(N=C1C=2)C=CC=C3
InChI:   InChI=1/C14H10N4O2/c19-13-14(20)18-12-6-10-9(5-11(12)17-13)15-7-3-1-2-4-8(7)16-10/h1-8H,(H,17,19)(H,18,20)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -3.53766  SlogP: -0.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142251  Sterimol/B1: 2.56244  Sterimol/B2: 2.9253  Sterimol/B3: 3.00621
  Sterimol/B4: 5.4513  Sterimol/L: 14.7352 
 
 Surface and Volume Properties
  Accessible surface: 452.006  Positive charged surface: 252.176  Negative charged surface: 199.83  Volume: 233
  Hydrophobic surface: 235.217  Hydrophilic surface: 216.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.