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ASINEX-ZINC04967457

 MMsINC code: MMs00416287
Type: Ionized
Formula: C12H16N3O3-
SMILES:   O(C)c1nc(nc(c1)C)N1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C12H17N3O3/c1-8-7-10(18-2)14-12(13-8)15-5-3-9(4-6-15)11(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.278 g/mol  logS: -2.05707  SlogP: -0.24008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619544  Sterimol/B1: 2.28536  Sterimol/B2: 3.18079  Sterimol/B3: 3.38945
  Sterimol/B4: 8.35048  Sterimol/L: 13.2839 
 
 Surface and Volume Properties
  Accessible surface: 475.365  Positive charged surface: 347.543  Negative charged surface: 127.822  Volume: 235.5
  Hydrophobic surface: 343.313  Hydrophilic surface: 132.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00416286
ASINEX-ZINC04967457