MMsINC Database Search


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MMsINC code: MMs02348486

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

OC1c2cc(NC)ccc2-c2c1cccc2

InChI:

InChI=1/C14H13NO/c1-15-9-6-7-11-10-4-2-3-5-12(10)14(16)13(11)8-9/h2-8,14-16H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4144 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.50114	SlogP: 2.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0161328	Sterimol/B1: 2.61281	Sterimol/B2: 2.69903	Sterimol/B3: 3.82609
Sterimol/B4: 4.78024	Sterimol/L: 14.3226

Surface and Volume Properties
Accessible surface: 430.86	Positive charged surface: 271.086	Negative charged surface: 147.832	Volume: 215.25
Hydrophobic surface: 363.364	Hydrophilic surface: 67.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.