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PUBCHEM-ZINC01293188

 MMsINC code: MMs02796070
Type: Neutral
Formula: C15H17N3O2
SMILES:   OC(=O)c1cc2ncnc(N3CCCCC3C)c2cc1
InChI:   InChI=1/C15H17N3O2/c1-10-4-2-3-7-18(10)14-12-6-5-11(15(19)20)8-13(12)16-9-17-14/h5-6,8-10H,2-4,7H2,1H3,(H,19,20)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.42385  SlogP: 2.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145343  Sterimol/B1: 2.34887  Sterimol/B2: 4.17413  Sterimol/B3: 5.36749
  Sterimol/B4: 6.10944  Sterimol/L: 14.0888 
 
 Surface and Volume Properties
  Accessible surface: 480.562  Positive charged surface: 335.167  Negative charged surface: 143.181  Volume: 260.125
  Hydrophobic surface: 303.861  Hydrophilic surface: 176.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02796071
PUBCHEM-ZINC01293188