MMsINC Database Search


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MMsINC code: MMs02670731

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(c1cccnc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H10N2O/c17-14(11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)16-13/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5424 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -2.64237	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0124158	Sterimol/B1: 2.42247	Sterimol/B2: 2.74669	Sterimol/B3: 3.99691
Sterimol/B4: 4.42386	Sterimol/L: 14.2947

Surface and Volume Properties
Accessible surface: 431.775	Positive charged surface: 239.771	Negative charged surface: 186.44	Volume: 213.625
Hydrophobic surface: 363.896	Hydrophilic surface: 67.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.