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SPECS-ZINC04186689

 MMsINC code: MMs03938002
Type: Neutral
Formula: C13H14N4O2
SMILES:   OC(=O)c1ccc(N=Nc2c(n(nc2C)C)C)cc1
InChI:   InChI=1/C13H14N4O2/c1-8-12(9(2)17(3)16-8)15-14-11-6-4-10(5-7-11)13(18)19/h4-7H,1-3H3,(H,18,19)/b15-14+

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Potential Energy
Epot(MMFF94)=58.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -2.20391  SlogP: 3.50974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096683  Sterimol/B1: 2.25305  Sterimol/B2: 2.51205  Sterimol/B3: 2.51307
  Sterimol/B4: 6.96126  Sterimol/L: 16.0257 
 
 Surface and Volume Properties
  Accessible surface: 495.872  Positive charged surface: 314.259  Negative charged surface: 181.613  Volume: 246.5
  Hydrophobic surface: 373.928  Hydrophilic surface: 121.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03938003
SPECS-ZINC04186689