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PUBCHEM-ZINC01293203

 MMsINC code: MMs02796084
Type: Neutral
Formula: C15H17N3O3
SMILES:   O1C(CN(CC1C)c1ncnc2c1ccc(c2)C(O)=O)C
InChI:   InChI=1/C15H17N3O3/c1-9-6-18(7-10(2)21-9)14-12-4-3-11(15(19)20)5-13(12)16-8-17-14/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -3.28839  SlogP: 1.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141329  Sterimol/B1: 2.17388  Sterimol/B2: 2.63102  Sterimol/B3: 5.67964
  Sterimol/B4: 7.84363  Sterimol/L: 14.4395 
 
 Surface and Volume Properties
  Accessible surface: 503.495  Positive charged surface: 344.917  Negative charged surface: 154.852  Volume: 267.375
  Hydrophobic surface: 285.886  Hydrophilic surface: 217.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02796085
PUBCHEM-ZINC01293203