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PUBCHEM-ZINC05523098

 MMsINC code: MMs03296634
Type: Neutral
Formula: C15H21N3O3
SMILES:   O(N1C(CC(=NO)CC1(C)C)(C)C)C(=O)c1ccncc1
InChI:   InChI=1/C15H21N3O3/c1-14(2)9-12(17-20)10-15(3,4)18(14)21-13(19)11-5-7-16-8-6-11/h5-8,20H,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -1.64943  SlogP: 2.6366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179218  Sterimol/B1: 2.89322  Sterimol/B2: 3.05025  Sterimol/B3: 4.79485
  Sterimol/B4: 6.57042  Sterimol/L: 14.951 
 
 Surface and Volume Properties
  Accessible surface: 501.812  Positive charged surface: 339.253  Negative charged surface: 162.558  Volume: 284
  Hydrophobic surface: 338.41  Hydrophilic surface: 163.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.