MMsINC Database Search


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MMsINC code: MMs02329861

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C13H13NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9,13,15H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.44 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.88005	SlogP: 2.45317	Reactive groups: 0

Topological Properties
Globularity: 0.0542058	Sterimol/B1: 2.7647	Sterimol/B2: 3.04516	Sterimol/B3: 3.3845
Sterimol/B4: 3.79259	Sterimol/L: 14.1782

Surface and Volume Properties
Accessible surface: 423.116	Positive charged surface: 257.181	Negative charged surface: 165.935	Volume: 206.25
Hydrophobic surface: 385.432	Hydrophilic surface: 37.684

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.