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CHEMBLOCK-ZINC04786453

 MMsINC code: MMs00580315
Type: Neutral
Formula: C10H11N3O
SMILES:   Oc1ccccc1-c1nc(nn1C)C
InChI:   InChI=1/C10H11N3O/c1-7-11-10(13(2)12-7)8-5-3-4-6-9(8)14/h3-6,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -2.19339  SlogP: 1.85532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751788  Sterimol/B1: 2.43779  Sterimol/B2: 3.21147  Sterimol/B3: 3.27799
  Sterimol/B4: 5.54067  Sterimol/L: 12.4367 
 
 Surface and Volume Properties
  Accessible surface: 400.564  Positive charged surface: 264.598  Negative charged surface: 135.966  Volume: 184.625
  Hydrophobic surface: 320.979  Hydrophilic surface: 79.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.