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CHEMBLOCK-ZINC00088493

 MMsINC code: MMs00495794
Type: Neutral
Formula: C9H10N4O2
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nnn1
InChI:   InChI=1/C9H10N4O2/c1-14-7-4-3-6(5-8(7)15-2)9-10-12-13-11-9/h3-5H,1-2H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -2.12188  SlogP: 0.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189483  Sterimol/B1: 2.37244  Sterimol/B2: 2.37967  Sterimol/B3: 2.66164
  Sterimol/B4: 7.05061  Sterimol/L: 12.9017 
 
 Surface and Volume Properties
  Accessible surface: 406.656  Positive charged surface: 262.194  Negative charged surface: 110.853  Volume: 184.875
  Hydrophobic surface: 308.302  Hydrophilic surface: 98.354
 
 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


MMs00495795
CHEMBLOCK-ZINC00088493