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CHEMDIV-ZINC06738759

 MMsINC code: MMs01007092
Type: Neutral
Formula: C16H21N3O3
SMILES:   o1c2ncnc(NC3CCCC(C)C3C)c2c(C(O)=O)c1C
InChI:   InChI=1/C16H21N3O3/c1-8-5-4-6-11(9(8)2)19-14-13-12(16(20)21)10(3)22-15(13)18-7-17-14/h7-9,11H,4-6H2,1-3H3,(H,20,21)(H,17,18,19)/t8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=35.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -5.07621  SlogP: 3.46602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180476  Sterimol/B1: 2.99201  Sterimol/B2: 4.02719  Sterimol/B3: 4.82267
  Sterimol/B4: 7.60298  Sterimol/L: 13.5063 
 
 Surface and Volume Properties
  Accessible surface: 511.957  Positive charged surface: 340.833  Negative charged surface: 165.588  Volume: 292.75
  Hydrophobic surface: 323.571  Hydrophilic surface: 188.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01007093
CHEMDIV-ZINC06738759