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NCID-ZINC01740684

 MMsINC code: MMs02359295
Type: Ionized
Formula: C14H14N3O3-
SMILES:   Oc1ccccc1-c1nc(nc(c1)C)N(CC(=O)[O-])C
InChI:   InChI=1/C14H15N3O3/c1-9-7-11(10-5-3-4-6-12(10)18)16-14(15-9)17(2)8-13(19)20/h3-7,18H,8H2,1-2H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.284 g/mol  logS: -3.4198  SlogP: 0.34372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344542  Sterimol/B1: 2.07174  Sterimol/B2: 2.63405  Sterimol/B3: 3.48961
  Sterimol/B4: 8.2039  Sterimol/L: 14.4087 
 
 Surface and Volume Properties
  Accessible surface: 487.684  Positive charged surface: 292.525  Negative charged surface: 189.665  Volume: 255.875
  Hydrophobic surface: 370.557  Hydrophilic surface: 117.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02359294
NCID-ZINC01740684