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PUBCHEM-ZINC05379671

 MMsINC code: MMs03252161
Type: Neutral
Formula: C17H25N5O
SMILES:   O(c1ccccc1)c1nc(nc(n1)NC(C)(C)C)NC(C)(C)C
InChI:   InChI=1/C17H25N5O/c1-16(2,3)21-13-18-14(22-17(4,5)6)20-15(19-13)23-12-10-8-7-9-11-12/h7-11H,1-6H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=65.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.421 g/mol  logS: -5.59431  SlogP: 4.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750122  Sterimol/B1: 2.39177  Sterimol/B2: 4.84801  Sterimol/B3: 5.5333
  Sterimol/B4: 6.42485  Sterimol/L: 14.5923 
 
 Surface and Volume Properties
  Accessible surface: 562.268  Positive charged surface: 374.523  Negative charged surface: 187.744  Volume: 319.25
  Hydrophobic surface: 388.76  Hydrophilic surface: 173.508
 
 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.