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NCID-ZINC01685072

 MMsINC code: MMs02318316
Type: Ionized
Formula: C14H12N5O2-
SMILES:   O=C([O-])C(Nc1ncnc2n[nH]cc12)Cc1ccccc1
InChI:   InChI=1/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11H,6H2,(H,20,21)(H2,15,16,17,18,19)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.283 g/mol  logS: -3.52834  SlogP: 0.12597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180311  Sterimol/B1: 2.48355  Sterimol/B2: 3.27011  Sterimol/B3: 4.15903
  Sterimol/B4: 8.30083  Sterimol/L: 12.4154 
 
 Surface and Volume Properties
  Accessible surface: 478.352  Positive charged surface: 265.952  Negative charged surface: 208.671  Volume: 256.5
  Hydrophobic surface: 240.905  Hydrophilic surface: 237.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02318315
NCID-ZINC01685072