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PUBCHEM-ZINC05849487

 MMsINC code: MMs03415884
Type: Neutral
Formula: C7H10N4O
SMILES:   O=NNc1ncc(N(C)C)cc1
InChI:   InChI=1/C7H10N4O/c1-11(2)6-3-4-7(8-5-6)9-10-12/h3-5H,1-2H3,(H,8,9,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.184 g/mol  logS: -0.51964  SlogP: 1.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198122  Sterimol/B1: 2.37536  Sterimol/B2: 2.51523  Sterimol/B3: 2.52676
  Sterimol/B4: 4.76516  Sterimol/L: 12.4746 
 
 Surface and Volume Properties
  Accessible surface: 360.024  Positive charged surface: 239.142  Negative charged surface: 120.883  Volume: 156.625
  Hydrophobic surface: 312.056  Hydrophilic surface: 47.968
 
 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.