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CHEMDIV-ZINC06738756

 MMsINC code: MMs01007086
Type: Neutral
Formula: C12H15N3O3
SMILES:   o1c2ncnc(NCC(C)C)c2c(C(O)=O)c1C
InChI:   InChI=1/C12H15N3O3/c1-6(2)4-13-10-9-8(12(16)17)7(3)18-11(9)15-5-14-10/h5-6H,4H2,1-3H3,(H,16,17)(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -3.61883  SlogP: 2.29732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571021  Sterimol/B1: 3.14418  Sterimol/B2: 3.27955  Sterimol/B3: 3.47633
  Sterimol/B4: 7.039  Sterimol/L: 13.7353 
 
 Surface and Volume Properties
  Accessible surface: 468.023  Positive charged surface: 305.631  Negative charged surface: 156.856  Volume: 233.25
  Hydrophobic surface: 250.578  Hydrophilic surface: 217.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01007087
CHEMDIV-ZINC06738756