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PUBCHEM-ZINC02945688

 MMsINC code: MMs02964362
Type: Neutral
Formula: C11H15N3O3
SMILES:   OCCNC(=O)CCNC(=O)c1ccncc1
InChI:   InChI=1/C11H15N3O3/c15-8-7-13-10(16)3-6-14-11(17)9-1-4-12-5-2-9/h1-2,4-5,15H,3,6-8H2,(H,13,16)(H,14,17)

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Potential Energy
Epot(MMFF94)=25.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -0.12482  SlogP: -0.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137894  Sterimol/B1: 2.64963  Sterimol/B2: 2.66691  Sterimol/B3: 2.96012
  Sterimol/B4: 5.28106  Sterimol/L: 17.0256 
 
 Surface and Volume Properties
  Accessible surface: 483.592  Positive charged surface: 363.618  Negative charged surface: 119.974  Volume: 224.625
  Hydrophobic surface: 328.033  Hydrophilic surface: 155.559
 
 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: no related molecules available.