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IBS-ZINC06669863

 MMsINC code: MMs01965232
Type: Neutral
Formula: C17H23N5O
SMILES:   o1cccc1CNc1ncnc2n(CCN(C)C)c(C)c(c12)C
InChI:   InChI=1/C17H23N5O/c1-12-13(2)22(8-7-21(3)4)17-15(12)16(19-11-20-17)18-10-14-6-5-9-23-14/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=51.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -3.70765  SlogP: 3.34764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498137  Sterimol/B1: 2.68507  Sterimol/B2: 3.21777  Sterimol/B3: 3.67095
  Sterimol/B4: 7.70683  Sterimol/L: 17.8589 
 
 Surface and Volume Properties
  Accessible surface: 598.569  Positive charged surface: 436.996  Negative charged surface: 155.768  Volume: 321.25
  Hydrophobic surface: 511.335  Hydrophilic surface: 87.234
 
 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


MMs01965233
IBS-ZINC06669863