MMsINC Database Search


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MMsINC code: MMs03786056

Type: Ionized
Formula: C₁₅H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(nc1)Nc1c2CCCc2ccc1

InChI:

InChI=1/C15H14N2O2/c18-15(19)11-7-8-14(16-9-11)17-13-6-2-4-10-3-1-5-12(10)13/h2,4,6-9H,1,3,5H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9838 kcal/mol

Physical Properties
Molecular Weight: 253.281 g/mol	logS: -3.33574	SlogP: 1.67734	Reactive groups: 0

Topological Properties
Globularity: 0.0235479	Sterimol/B1: 2.19987	Sterimol/B2: 2.5556	Sterimol/B3: 3.44076
Sterimol/B4: 6.36927	Sterimol/L: 15.2151

Surface and Volume Properties
Accessible surface: 473.251	Positive charged surface: 284.68	Negative charged surface: 188.571	Volume: 242.875
Hydrophobic surface: 362.879	Hydrophilic surface: 110.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03786055
PUBCHEM-ZINC06534115