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ENAMINE-ZINC03413543

 MMsINC code: MMs01427420
Type: Neutral
Formula: C14H17N3O2
SMILES:   o1cccc1C(N(C)C)CNC(=O)c1ccncc1
InChI:   InChI=1/C14H17N3O2/c1-17(2)12(13-4-3-9-19-13)10-16-14(18)11-5-7-15-8-6-11/h3-9,12H,10H2,1-2H3,(H,16,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -1.69023  SlogP: 1.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852599  Sterimol/B1: 2.40473  Sterimol/B2: 3.66331  Sterimol/B3: 3.89345
  Sterimol/B4: 6.34776  Sterimol/L: 15.3535 
 
 Surface and Volume Properties
  Accessible surface: 504.428  Positive charged surface: 361.573  Negative charged surface: 142.856  Volume: 256
  Hydrophobic surface: 448.138  Hydrophilic surface: 56.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01427421
ENAMINE-ZINC03413543