MMsINC Database Search


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MMsINC code: MMs00839104

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2CCC(Cc2nc2c1cccc2)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-11-13(8-9)16-12-5-3-2-4-10(12)14(11)15(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3917 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.8073	SlogP: 1.72304	Reactive groups: 0

Topological Properties
Globularity: 0.0375172	Sterimol/B1: 2.85414	Sterimol/B2: 3.00861	Sterimol/B3: 3.51704
Sterimol/B4: 6.11811	Sterimol/L: 13.6464

Surface and Volume Properties
Accessible surface: 441.801	Positive charged surface: 255.188	Negative charged surface: 181.113	Volume: 233.75
Hydrophobic surface: 334.33	Hydrophilic surface: 107.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00839103
CHEMDIV-ZINC00204297