MMsINC Database Search


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MMsINC code: MMs03523422

Type: Ionized
Formula: C₁₈H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(ccc1\N=C\c1c2ncccc2ccc1)C

InChI:

InChI=1/C18H14N2O2/c1-12-7-8-16(15(10-12)18(21)22)20-11-14-5-2-4-13-6-3-9-19-17(13)14/h2-11H,1H3,(H,21,22)/p-1/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1137 kcal/mol

Physical Properties
Molecular Weight: 289.314 g/mol	logS: -4.60193	SlogP: 2.65732	Reactive groups: 0

Topological Properties
Globularity: 0.0180789	Sterimol/B1: 2.59325	Sterimol/B2: 3.71913	Sterimol/B3: 4.38709
Sterimol/B4: 5.57399	Sterimol/L: 15.4832

Surface and Volume Properties
Accessible surface: 519.269	Positive charged surface: 291.692	Negative charged surface: 222.425	Volume: 281
Hydrophobic surface: 427.239	Hydrophilic surface: 92.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03523421
PUBCHEM-ZINC06070567