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CHEMBLOCK-ZINC02492084

 MMsINC code: MMs00532220
Type: Neutral
Formula: C9H10N4O2
SMILES:   O(CCO)c1nnnn1-c1ccccc1
InChI:   InChI=1/C9H10N4O2/c14-6-7-15-9-10-11-12-13(9)8-4-2-1-3-5-8/h1-5,14H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -1.50291  SlogP: 0.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514561  Sterimol/B1: 2.76457  Sterimol/B2: 2.77478  Sterimol/B3: 2.81643
  Sterimol/B4: 6.77099  Sterimol/L: 12.2044 
 
 Surface and Volume Properties
  Accessible surface: 412.282  Positive charged surface: 227.705  Negative charged surface: 150.704  Volume: 187.375
  Hydrophobic surface: 311.725  Hydrophilic surface: 100.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.