MMsINC Database Search


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MMsINC code: MMs03076757

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C1NCCc2c1cccc2C

InChI:

InChI=1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6928 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.1888	SlogP: 1.28089	Reactive groups: 0

Topological Properties
Globularity: 0.0666188	Sterimol/B1: 2.111	Sterimol/B2: 2.7651	Sterimol/B3: 3.05132
Sterimol/B4: 6.50818	Sterimol/L: 9.82011

Surface and Volume Properties
Accessible surface: 346.411	Positive charged surface: 227.109	Negative charged surface: 119.302	Volume: 160.875
Hydrophobic surface: 272.596	Hydrophilic surface: 73.815

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.