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MAYBRIDGE-ZINC00162778

 MMsINC code: MMs02144488
Type: Neutral
Formula: C6H9N3O2
SMILES:   O(C)c1ncnc(OC)c1N
InChI:   InChI=1/C6H9N3O2/c1-10-5-4(7)6(11-2)9-3-8-5/h3H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.7319  SlogP: 0.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235541  Sterimol/B1: 2.37483  Sterimol/B2: 2.37613  Sterimol/B3: 4.22387
  Sterimol/B4: 4.37388  Sterimol/L: 11.8647 
 
 Surface and Volume Properties
  Accessible surface: 342.945  Positive charged surface: 312.378  Negative charged surface: 30.5664  Volume: 144.375
  Hydrophobic surface: 212.442  Hydrophilic surface: 130.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.