MMsINC Database Search


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MMsINC code: MMs02547485

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2C=C(C=Cc2nc1-c1ccccc1)C

InChI:

InChI=1/C17H14N2O2/c1-12-7-9-15-18-17(13-5-3-2-4-6-13)14(19(15)11-12)8-10-16(20)21/h2-11H,1H3,(H,20,21)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9636 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -3.91644	SlogP: 2.2008	Reactive groups: 0

Topological Properties
Globularity: 0.0485152	Sterimol/B1: 3.0396	Sterimol/B2: 3.40758	Sterimol/B3: 5.23218
Sterimol/B4: 5.98643	Sterimol/L: 14.7442

Surface and Volume Properties
Accessible surface: 513.811	Positive charged surface: 261.091	Negative charged surface: 252.719	Volume: 268.75
Hydrophobic surface: 397.95	Hydrophilic surface: 115.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02547484
OAKWOOD-ZINC02599661