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CHEMBLOCK-ZINC04206703

 MMsINC code: MMs00546759
Type: Neutral
Formula: C11H9N5O2
SMILES:   O=C1N(CCc2[nH]nnn2)C(=O)c2c1cccc2
InChI:   InChI=1/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.226 g/mol  logS: -1.5465  SlogP: 0.03837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356469  Sterimol/B1: 2.50591  Sterimol/B2: 3.12549  Sterimol/B3: 3.19704
  Sterimol/B4: 4.8732  Sterimol/L: 14.6408 
 
 Surface and Volume Properties
  Accessible surface: 439.297  Positive charged surface: 217.533  Negative charged surface: 187.185  Volume: 207.625
  Hydrophobic surface: 275.8  Hydrophilic surface: 163.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00546760
CHEMBLOCK-ZINC04206703