MMsINC Database Search


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MMsINC code: MMs00067005

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

Oc1ccccc1\C=N\c1ncccc1

InChI:

InChI=1/C12H10N2O/c15-11-6-2-1-5-10(11)9-14-12-7-3-4-8-13-12/h1-9,15H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0758 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.00079	SlogP: 2.5378	Reactive groups: 0

Topological Properties
Globularity: 0.00234151	Sterimol/B1: 2.13236	Sterimol/B2: 2.18533	Sterimol/B3: 2.75879
Sterimol/B4: 4.94448	Sterimol/L: 14.1239

Surface and Volume Properties
Accessible surface: 420.268	Positive charged surface: 266.453	Negative charged surface: 153.815	Volume: 195.375
Hydrophobic surface: 349.848	Hydrophilic surface: 70.42

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

MMs00067006
ASINEX-ZINC00061093