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PUBCHEM-ZINC02548179

 MMsINC code: MMs02899095
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC(=O)c1c2c(ncnc2NCCCCCO)ccc1
InChI:   InChI=1/C14H17N3O3/c18-8-3-1-2-7-15-13-12-10(14(19)20)5-4-6-11(12)16-9-17-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.61431  SlogP: 1.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199946  Sterimol/B1: 2.74616  Sterimol/B2: 2.94486  Sterimol/B3: 3.36362
  Sterimol/B4: 6.40831  Sterimol/L: 16.9083 
 
 Surface and Volume Properties
  Accessible surface: 516.918  Positive charged surface: 359.25  Negative charged surface: 152.539  Volume: 258
  Hydrophobic surface: 317.264  Hydrophilic surface: 199.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02899096
PUBCHEM-ZINC02548179