MMsINC Database Search


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MMsINC code: MMs03242031

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C13H13NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9,13,15H,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6504 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.72713	SlogP: 2.45317	Reactive groups: 0

Topological Properties
Globularity: 0.0369862	Sterimol/B1: 2.54248	Sterimol/B2: 3.3367	Sterimol/B3: 3.59632
Sterimol/B4: 3.70381	Sterimol/L: 13.5334

Surface and Volume Properties
Accessible surface: 420.236	Positive charged surface: 264.423	Negative charged surface: 155.813	Volume: 208.125
Hydrophobic surface: 371.531	Hydrophilic surface: 48.705

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.