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ASINEX-ZINC00298458

 MMsINC code: MMs00112831
Type: Ionized
Formula: C11H8N5O3-
SMILES:   o1nc(-c2nc3c(n2CC(=O)[O-])cccc3)c(n1)N
InChI:   InChI=1/C11H9N5O3/c12-10-9(14-19-15-10)11-13-6-3-1-2-4-7(6)16(11)5-8(17)18/h1-4H,5H2,(H2,12,15)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.217 g/mol  logS: -3.28065  SlogP: -0.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534473  Sterimol/B1: 2.66695  Sterimol/B2: 2.93797  Sterimol/B3: 3.6202
  Sterimol/B4: 7.15187  Sterimol/L: 12.6448 
 
 Surface and Volume Properties
  Accessible surface: 426.118  Positive charged surface: 222.793  Negative charged surface: 203.325  Volume: 215
  Hydrophobic surface: 188.375  Hydrophilic surface: 237.743
 
 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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Parent related molecule:


MMs00112830
ASINEX-ZINC00298458