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CHEMBLOCK-ZINC00117641

 MMsINC code: MMs00500086
Type: Ionized
Formula: C12H10N5O3-
SMILES:   o1nc(-c2nc3c(n2CCC(=O)[O-])cccc3)c(n1)N
InChI:   InChI=1/C12H11N5O3/c13-11-10(15-20-16-11)12-14-7-3-1-2-4-8(7)17(12)6-5-9(18)19/h1-4H,5-6H2,(H2,13,16)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.244 g/mol  logS: -3.16257  SlogP: 0.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711118  Sterimol/B1: 2.96314  Sterimol/B2: 3.24942  Sterimol/B3: 4.34819
  Sterimol/B4: 7.15794  Sterimol/L: 12.2926 
 
 Surface and Volume Properties
  Accessible surface: 460.098  Positive charged surface: 253.887  Negative charged surface: 206.211  Volume: 232.75
  Hydrophobic surface: 209.765  Hydrophilic surface: 250.333
 
 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:


MMs00500085
CHEMBLOCK-ZINC00117641