MMsINC Database Search


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MMsINC code: MMs00480152

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=Cc1c2c([nH]c1-c1ccncc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4872 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -2.81793	SlogP: 3.0424	Reactive groups: 1

Topological Properties
Globularity: 0.0367696	Sterimol/B1: 2.60828	Sterimol/B2: 2.89144	Sterimol/B3: 4.45234
Sterimol/B4: 4.55005	Sterimol/L: 13.0939

Surface and Volume Properties
Accessible surface: 425.419	Positive charged surface: 257.655	Negative charged surface: 161.92	Volume: 214.125
Hydrophobic surface: 333.461	Hydrophilic surface: 91.958

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.