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NCID-ZINC04707673

 MMsINC code: MMs02395610
Type: Neutral
Formula: C13H13N5O2
SMILES:   Oc1cc(N)cc(N)c1N=Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C13H13N5O2/c14-8-5-10(15)12(11(19)6-8)18-17-9-3-1-7(2-4-9)13(16)20/h1-6,19H,14-15H2,(H2,16,20)/b18-17+

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Potential Energy
Epot(MMFF94)=95.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -2.60961  SlogP: 2.0709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00122062  Sterimol/B1: 2.10656  Sterimol/B2: 2.15788  Sterimol/B3: 2.62405
  Sterimol/B4: 6.21311  Sterimol/L: 16.5867 
 
 Surface and Volume Properties
  Accessible surface: 486.194  Positive charged surface: 302.942  Negative charged surface: 183.252  Volume: 245.125
  Hydrophobic surface: 238.904  Hydrophilic surface: 247.29
 
 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: no related molecules available.