MMsINC Database Search


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MMsINC code: MMs02181640

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C(NC1Cc2c1cccc2)C

InChI:

InChI=1/C10H11NO/c1-7(12)11-10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3,(H,11,12)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.175 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.72224	SlogP: 1.51537	Reactive groups: 0

Topological Properties
Globularity: 0.0900567	Sterimol/B1: 2.32983	Sterimol/B2: 3.52671	Sterimol/B3: 3.80459
Sterimol/B4: 4.67247	Sterimol/L: 11.9522

Surface and Volume Properties
Accessible surface: 370.05	Positive charged surface: 184.263	Negative charged surface: 133.181	Volume: 167
Hydrophobic surface: 318.757	Hydrophilic surface: 51.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.