MMsINC Database Search


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MMsINC code: MMs02667447

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(c1c[nH]cc1-c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1411 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.32729	SlogP: 3.9127	Reactive groups: 0

Topological Properties
Globularity: 0.0562583	Sterimol/B1: 2.48471	Sterimol/B2: 3.04892	Sterimol/B3: 3.17925
Sterimol/B4: 6.95369	Sterimol/L: 14.4277

Surface and Volume Properties
Accessible surface: 473.393	Positive charged surface: 253.068	Negative charged surface: 220.325	Volume: 252.625
Hydrophobic surface: 384.72	Hydrophilic surface: 88.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.