MMsINC Database Search


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MMsINC code: MMs00796344

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1ccc(cc1)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C17H13NO/c19-15-9-6-13(7-10-15)5-8-14-11-12-18-17-4-2-1-3-16(14)17/h1-12,19H/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1217 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.48565	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.117183	Sterimol/B1: 2.14836	Sterimol/B2: 4.12896	Sterimol/B3: 4.58029
Sterimol/B4: 4.84744	Sterimol/L: 13.5169

Surface and Volume Properties
Accessible surface: 460.639	Positive charged surface: 274.24	Negative charged surface: 183.493	Volume: 248.625
Hydrophobic surface: 389.111	Hydrophilic surface: 71.528

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

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Ions/Tautomers related molecules: no related molecules available.