MMsINC Database Search


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MMsINC code: MMs03944864

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

Oc1ccccc1\N=C\c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.29 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.68953	SlogP: 2.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0370367	Sterimol/B1: 2.13801	Sterimol/B2: 2.42752	Sterimol/B3: 3.24528
Sterimol/B4: 5.63597	Sterimol/L: 13.4419

Surface and Volume Properties
Accessible surface: 416.734	Positive charged surface: 276.294	Negative charged surface: 140.441	Volume: 196.5
Hydrophobic surface: 339.839	Hydrophilic surface: 76.895

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.