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CHEMDIV-ZINC06737363

 MMsINC code: MMs01005585
Type: Neutral
Formula: C15H18N4O2
SMILES:   O(C(=O)c1c2n(nc1)CN(CN2)Cc1ccc(cc1)C)C
InChI:   InChI=1/C15H18N4O2/c1-11-3-5-12(6-4-11)8-18-9-16-14-13(15(20)21-2)7-17-19(14)10-18/h3-7,16H,8-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=110.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -1.90393  SlogP: 2.35362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626381  Sterimol/B1: 2.42034  Sterimol/B2: 3.30725  Sterimol/B3: 4.02773
  Sterimol/B4: 6.76435  Sterimol/L: 16.8682 
 
 Surface and Volume Properties
  Accessible surface: 542.041  Positive charged surface: 387.913  Negative charged surface: 154.128  Volume: 275.625
  Hydrophobic surface: 436.169  Hydrophilic surface: 105.872
 
 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: no related molecules available.