MMsINC Database Search


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MMsINC code: MMs03217762

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

OC(\C=C\c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H13NO/c16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-11,14,16H/b9-8+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9915 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.17148	SlogP: 2.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0850537	Sterimol/B1: 3.28503	Sterimol/B2: 3.30031	Sterimol/B3: 4.03405
Sterimol/B4: 5.10654	Sterimol/L: 13.7503

Surface and Volume Properties
Accessible surface: 446.717	Positive charged surface: 264.15	Negative charged surface: 182.567	Volume: 219.5
Hydrophobic surface: 387.42	Hydrophilic surface: 59.297

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

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.