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CHEMDIV-ZINC00224963

 MMsINC code: MMs00844398
Type: Neutral
Formula: C13H13N3O4
SMILES:   O(C(=O)c1cnn(-c2ccccc2C(O)=O)c1N)CC
InChI:   InChI=1/C13H13N3O4/c1-2-20-13(19)9-7-15-16(11(9)14)10-6-4-3-5-8(10)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=85.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -2.24927  SlogP: 1.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675887  Sterimol/B1: 3.22546  Sterimol/B2: 3.98156  Sterimol/B3: 4.45029
  Sterimol/B4: 5.01242  Sterimol/L: 16.1258 
 
 Surface and Volume Properties
  Accessible surface: 502.863  Positive charged surface: 329.586  Negative charged surface: 173.277  Volume: 247.5
  Hydrophobic surface: 307.056  Hydrophilic surface: 195.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00844399
CHEMDIV-ZINC00224963