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CHEMSTAR-ZINC04180368

 MMsINC code: MMs01110563
Type: Neutral
Formula: C13H18N4O2
SMILES:   OCCNc1nc2cc(ccc2nc1NCCO)C
InChI:   InChI=1/C13H18N4O2/c1-9-2-3-10-11(8-9)17-13(15-5-7-19)12(16-10)14-4-6-18/h2-3,8,18-19H,4-7H2,1H3,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=89.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -0.96836  SlogP: 0.74662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290547  Sterimol/B1: 2.81282  Sterimol/B2: 2.8901  Sterimol/B3: 5.74304
  Sterimol/B4: 6.01482  Sterimol/L: 14.2578 
 
 Surface and Volume Properties
  Accessible surface: 531.831  Positive charged surface: 406.294  Negative charged surface: 125.537  Volume: 253.125
  Hydrophobic surface: 362.123  Hydrophilic surface: 169.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.