MMsINC Database Search


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MMsINC code: MMs00044351

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

Oc1ccccc1-c1nc2ncccc2cc1

InChI:

InChI=1/C14H10N2O/c17-13-6-2-1-5-11(13)12-8-7-10-4-3-9-15-14(10)16-12/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4584 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -4.45813	SlogP: 3.0024	Reactive groups: 0

Topological Properties
Globularity: 0.00234176	Sterimol/B1: 2.14613	Sterimol/B2: 2.17461	Sterimol/B3: 3.28065
Sterimol/B4: 5.05437	Sterimol/L: 14.1853

Surface and Volume Properties
Accessible surface: 427.609	Positive charged surface: 240.81	Negative charged surface: 175.727	Volume: 214.5
Hydrophobic surface: 353.695	Hydrophilic surface: 73.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.