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CHEMBLOCK-ZINC01430684

 MMsINC code: MMs00523670
Type: Neutral
Formula: C13H12N6O3
SMILES:   O=C(NCc1[nH]c2c(n1)cccc2)Cn1ncc([N+](=O)[O-])c1
InChI:   InChI=1/C13H12N6O3/c20-13(8-18-7-9(5-15-18)19(21)22)14-6-12-16-10-3-1-2-4-11(10)17-12/h1-5,7H,6,8H2,(H,14,20)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.278 g/mol  logS: -2.69715  SlogP: 1.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355099  Sterimol/B1: 2.89724  Sterimol/B2: 3.06874  Sterimol/B3: 3.81933
  Sterimol/B4: 4.59054  Sterimol/L: 18.8023 
 
 Surface and Volume Properties
  Accessible surface: 545.645  Positive charged surface: 307.551  Negative charged surface: 238.094  Volume: 258.875
  Hydrophobic surface: 326.515  Hydrophilic surface: 219.13
 
 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: no related molecules available.