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NCID-ZINC01703472

 MMsINC code: MMs02332500
Type: Ionized
Formula: C13H12N3O3-
SMILES:   O=C(N(C(C(=O)[O-])C)C)c1nc2c(nc1)cccc2
InChI:   InChI=1/C13H13N3O3/c1-8(13(18)19)16(2)12(17)11-7-14-9-5-3-4-6-10(9)15-11/h3-8H,1-2H3,(H,18,19)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.257 g/mol  logS: -1.46064  SlogP: -0.1598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686692  Sterimol/B1: 2.36095  Sterimol/B2: 3.3159  Sterimol/B3: 4.95755
  Sterimol/B4: 5.39448  Sterimol/L: 14.5139 
 
 Surface and Volume Properties
  Accessible surface: 468.261  Positive charged surface: 267.7  Negative charged surface: 200.561  Volume: 237.25
  Hydrophobic surface: 302.043  Hydrophilic surface: 166.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02332499
NCID-ZINC01703472