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PUBCHEM-ZINC04664682

 MMsINC code: MMs03149818
Type: Neutral
Formula: C9H10N4O2
SMILES:   O(C)c1cc(cc(OC)c1)-c1[nH]nnn1
InChI:   InChI=1/C9H10N4O2/c1-14-7-3-6(4-8(5-7)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)=51.5957 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: 0.0166914  Sterimol/B1: 2.37474  Sterimol/B2: 2.37574  Sterimol/B3: 2.46466
  Sterimol/B4: 7.10637  Sterimol/L: 11.8648 
 
 Surface and Volume Properties
  Accessible surface: 400.678  Positive charged surface: 253.25  Negative charged surface: 113.404  Volume: 184
  Hydrophobic surface: 300.654  Hydrophilic surface: 100.024
 
 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


MMs03149819
PUBCHEM-ZINC04664682