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NCID-ZINC01582777

 MMsINC code: MMs02239747
Type: Neutral
Formula: C12H11N3O3
SMILES:   Oc1cc2c3c([nH]c2cc1)N(C)C(=O)N(C)C3=O
InChI:   InChI=1/C12H11N3O3/c1-14-10-9(11(17)15(2)12(14)18)7-5-6(16)3-4-8(7)13-10/h3-5,13,16H,1-2H3

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Potential Energy
Epot(MMFF94)=20.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -1.96513  SlogP: 1.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152529  Sterimol/B1: 2.14787  Sterimol/B2: 2.52105  Sterimol/B3: 2.58313
  Sterimol/B4: 7.13136  Sterimol/L: 12.2618 
 
 Surface and Volume Properties
  Accessible surface: 432.034  Positive charged surface: 283.258  Negative charged surface: 142.368  Volume: 216.375
  Hydrophobic surface: 296.149  Hydrophilic surface: 135.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.