MMsINC Database Search


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MMsINC code: MMs00019251

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

O=C(N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.91 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -3.51488	SlogP: 1.9387	Reactive groups: 0

Topological Properties
Globularity: 1.59754e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09833	Sterimol/B3: 3.77082
Sterimol/B4: 4.46326	Sterimol/L: 12.0771

Surface and Volume Properties
Accessible surface: 360.061	Positive charged surface: 185.358	Negative charged surface: 163.632	Volume: 169.625
Hydrophobic surface: 259.487	Hydrophilic surface: 100.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.