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IBS-ZINC00083403

 MMsINC code: MMs01729607
Type: Neutral
Formula: C10H9N3O3
SMILES:   O(\N=C(\C(O)=O)/c1nc2n(c1)C=CC=C2)C
InChI:   InChI=1/C10H9N3O3/c1-16-12-9(10(14)15)7-6-13-5-3-2-4-8(13)11-7/h2-6H,1H3,(H,14,15)/b12-9+

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Potential Energy
Epot(MMFF94)=77.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -1.29694  SlogP: 0.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00718931  Sterimol/B1: 2.37465  Sterimol/B2: 2.37574  Sterimol/B3: 2.50065
  Sterimol/B4: 7.2842  Sterimol/L: 12.1249 
 
 Surface and Volume Properties
  Accessible surface: 422.878  Positive charged surface: 266.11  Negative charged surface: 156.768  Volume: 195.5
  Hydrophobic surface: 280.72  Hydrophilic surface: 142.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01729608
IBS-ZINC00083403