MMsINC Database Search


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MMsINC code: MMs02187607

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C\Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO/c17-15(13-7-3-1-4-8-13)11-12-16-14-9-5-2-6-10-14/h1-12,16H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7126 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.55316	SlogP: 3.4951	Reactive groups: 1

Topological Properties
Globularity: 2.97222e-07	Sterimol/B1: 2.10007	Sterimol/B2: 2.10035	Sterimol/B3: 3.49187
Sterimol/B4: 4.31375	Sterimol/L: 16.4244

Surface and Volume Properties
Accessible surface: 472.538	Positive charged surface: 232.398	Negative charged surface: 240.14	Volume: 231
Hydrophobic surface: 421.298	Hydrophilic surface: 51.24

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

MMs02187608
MDPI-ZINC04701506