MMsINC Database Search


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MMsINC code: MMs03448556

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

Oc1c2NC(C=Cc2ccc1)C

InChI:

InChI=1/C10H11NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-7,11-12H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7213 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.77482	SlogP: 2.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0504077	Sterimol/B1: 2.68843	Sterimol/B2: 2.91201	Sterimol/B3: 3.79424
Sterimol/B4: 5.01441	Sterimol/L: 10.964

Surface and Volume Properties
Accessible surface: 352.404	Positive charged surface: 232.064	Negative charged surface: 120.339	Volume: 166.875
Hydrophobic surface: 251.47	Hydrophilic surface: 100.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.