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NCID-ZINC01581455

 MMsINC code: MMs02238808
Type: Neutral
Formula: C15H10N4
SMILES:   n12nc3c(cccc3)c1N=NC(=C2)c1ccccc1
InChI:   InChI=1/C15H10N4/c1-2-6-11(7-3-1)14-10-19-15(17-16-14)12-8-4-5-9-13(12)18-19/h1-10H

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Potential Energy
Epot(MMFF94)=83.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.273 g/mol  logS: -4.19667  SlogP: 4.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.70778e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09971  Sterimol/B3: 3.81269
  Sterimol/B4: 4.00405  Sterimol/L: 16.0041 
 
 Surface and Volume Properties
  Accessible surface: 459.11  Positive charged surface: 206.198  Negative charged surface: 247.899  Volume: 235.125
  Hydrophobic surface: 427.361  Hydrophilic surface: 31.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.