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CHEMBRIDGE-ZINC02872778

 MMsINC code: MMs00730706
Type: Neutral
Formula: C12H17N3O3
SMILES:   o1nc(cc1C)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C12H17N3O3/c1-9-8-10(14-18-9)12(17)13-5-3-7-15-6-2-4-11(15)16/h8H,2-7H2,1H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=29.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -1.14455  SlogP: 0.72532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380635  Sterimol/B1: 2.86481  Sterimol/B2: 3.35223  Sterimol/B3: 4.01538
  Sterimol/B4: 4.70375  Sterimol/L: 17.0713 
 
 Surface and Volume Properties
  Accessible surface: 503.907  Positive charged surface: 332.078  Negative charged surface: 171.829  Volume: 239.5
  Hydrophobic surface: 383.417  Hydrophilic surface: 120.49
 
 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.