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IFLAB-ZINC04163501

 MMsINC code: MMs02023456
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C(C(=O)NCCN(C)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C15H19N3O2/c1-10-13(11-6-4-5-7-12(11)17-10)14(19)15(20)16-8-9-18(2)3/h4-7,17H,8-9H2,1-3H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.36354  SlogP: 1.33682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430959  Sterimol/B1: 2.24108  Sterimol/B2: 3.60554  Sterimol/B3: 3.61304
  Sterimol/B4: 8.26664  Sterimol/L: 16.394 
 
 Surface and Volume Properties
  Accessible surface: 543.289  Positive charged surface: 375.005  Negative charged surface: 164.002  Volume: 272.125
  Hydrophobic surface: 442.102  Hydrophilic surface: 101.187
 
 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


MMs02023457
IFLAB-ZINC04163501