MMsINC Database Search


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MMsINC code: MMs02688737

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1ccccc1)c1[nH]ccc1

InChI:

InChI=1/C11H10N2O/c14-11(10-7-4-8-12-10)13-9-5-2-1-3-6-9/h1-8,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8106 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.95101	SlogP: 2.267	Reactive groups: 0

Topological Properties
Globularity: 0.0174835	Sterimol/B1: 2.46881	Sterimol/B2: 2.53442	Sterimol/B3: 3.46501
Sterimol/B4: 3.98686	Sterimol/L: 13.6421

Surface and Volume Properties
Accessible surface: 393.534	Positive charged surface: 209.529	Negative charged surface: 184.005	Volume: 185
Hydrophobic surface: 296.534	Hydrophilic surface: 97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.