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IBS-ZINC00494520

 MMsINC code: MMs01739278
Type: Neutral
Formula: C9H13N3O2
SMILES:   O(C)c1nc(nc(c1)C)N(C(=O)C)C
InChI:   InChI=1/C9H13N3O2/c1-6-5-8(14-4)11-9(10-6)12(3)7(2)13/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.66797  SlogP: 0.77632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036971  Sterimol/B1: 2.32906  Sterimol/B2: 2.40408  Sterimol/B3: 2.51557
  Sterimol/B4: 8.28117  Sterimol/L: 11.2157 
 
 Surface and Volume Properties
  Accessible surface: 403.587  Positive charged surface: 313.279  Negative charged surface: 90.3081  Volume: 188.375
  Hydrophobic surface: 342.558  Hydrophilic surface: 61.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.