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NCID-ZINC01696420

 MMsINC code: MMs02327185
Type: Neutral
Formula: C11H9N3O3
SMILES:   OC(=O)CNC(=O)c1nc2c(nc1)cccc2
InChI:   InChI=1/C11H9N3O3/c15-10(16)6-13-11(17)9-5-12-7-3-1-2-4-8(7)14-9/h1-5H,6H2,(H,13,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=70.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -0.97897  SlogP: 0.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00502531  Sterimol/B1: 2.37442  Sterimol/B2: 2.37569  Sterimol/B3: 3.58661
  Sterimol/B4: 5.29005  Sterimol/L: 14.6836 
 
 Surface and Volume Properties
  Accessible surface: 429.259  Positive charged surface: 258.465  Negative charged surface: 170.794  Volume: 204.125
  Hydrophobic surface: 235.863  Hydrophilic surface: 193.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02327186
NCID-ZINC01696420