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NCID-ZINC04523116

 MMsINC code: MMs02389591
Type: Neutral
Formula: C14H14N4O2
SMILES:   OC(=O)c1ccc(N=Nc2cc(C)c(N)cc2N)cc1
InChI:   InChI=1/C14H14N4O2/c1-8-6-13(12(16)7-11(8)15)18-17-10-4-2-9(3-5-10)14(19)20/h2-7H,15-16H2,1H3,(H,19,20)/b18-17+

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Potential Energy
Epot(MMFF94)=85.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -2.84931  SlogP: 3.27302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00274011  Sterimol/B1: 2.10602  Sterimol/B2: 2.20688  Sterimol/B3: 2.51204
  Sterimol/B4: 7.21111  Sterimol/L: 16.6419 
 
 Surface and Volume Properties
  Accessible surface: 506.716  Positive charged surface: 305.947  Negative charged surface: 200.769  Volume: 252.625
  Hydrophobic surface: 307.524  Hydrophilic surface: 199.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02389592
NCID-ZINC04523116