MMsINC Database Search


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MMsINC code: MMs02178292

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1c2c([nH]c1-c1ncccc1)cccc2

InChI:

InChI=1/C13H10N2O/c16-13-9-5-1-2-6-10(9)15-12(13)11-7-3-4-8-14-11/h1-8,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.177 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -2.41867	SlogP: 2.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0134826	Sterimol/B1: 2.40668	Sterimol/B2: 2.60791	Sterimol/B3: 3.60802
Sterimol/B4: 4.6028	Sterimol/L: 13.7685

Surface and Volume Properties
Accessible surface: 420.609	Positive charged surface: 246.56	Negative charged surface: 168.206	Volume: 205.375
Hydrophobic surface: 344.142	Hydrophilic surface: 76.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.