MMsINC Database Search


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MMsINC code: MMs00318353

Type: Ionized
Formula: C₁₅H₁₅N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C15H16N2O2/c1-9-7-10(2)13(11(3)8-9)17-14-12(15(18)19)5-4-6-16-14/h4-8H,1-3H3,(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)=43.5318 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -3.08303	SlogP: 2.11396	Reactive groups: 0

Topological Properties
Globularity: 0.0842989	Sterimol/B1: 3.10065	Sterimol/B2: 3.53366	Sterimol/B3: 3.6014
Sterimol/B4: 5.39209	Sterimol/L: 13.6312

Surface and Volume Properties
Accessible surface: 476.947	Positive charged surface: 281.691	Negative charged surface: 195.257	Volume: 253.5
Hydrophobic surface: 396.969	Hydrophilic surface: 79.978

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:

MMs00318352
ASINEX-ZINC04216345