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PUBCHEM-ZINC02033913

 MMsINC code: MMs02860296
Type: Neutral
Formula: C14H19N5O
SMILES:   O(c1ccccc1)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C14H19N5O/c1-4-15-12-17-13(16-10(2)3)19-14(18-12)20-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-32.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.34 g/mol  logS: -4.61268  SlogP: 2.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826439  Sterimol/B1: 2.07553  Sterimol/B2: 3.48595  Sterimol/B3: 3.61948
  Sterimol/B4: 8.58335  Sterimol/L: 14.7538 
 
 Surface and Volume Properties
  Accessible surface: 547.696  Positive charged surface: 385.578  Negative charged surface: 162.118  Volume: 273.375
  Hydrophobic surface: 391.126  Hydrophilic surface: 156.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.