MMsINC Database Search


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MMsINC code: MMs03086707

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccccc1

InChI:

InChI=1/C17H13NO/c19-16-8-4-7-14-10-12-15(18-17(14)16)11-9-13-5-2-1-3-6-13/h1-12,19H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.556 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.01167	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.00135217	Sterimol/B1: 2.13277	Sterimol/B2: 2.18433	Sterimol/B3: 4.30279
Sterimol/B4: 4.73489	Sterimol/L: 16.2754

Surface and Volume Properties
Accessible surface: 499.709	Positive charged surface: 260.023	Negative charged surface: 234.15	Volume: 251
Hydrophobic surface: 433.165	Hydrophilic surface: 66.544

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

MMs03086708
PUBCHEM-ZINC04003372