MMsINC Database Search


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MMsINC code: MMs03255579

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

OC1(CCC=C1)c1ccncc1

InChI:

InChI=1/C10H11NO/c12-10(5-1-2-6-10)9-3-7-11-8-4-9/h1,3-5,7-8,12H,2,6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2645 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -0.63611	SlogP: 1.9307	Reactive groups: 0

Topological Properties
Globularity: 0.178804	Sterimol/B1: 2.73519	Sterimol/B2: 3.29221	Sterimol/B3: 3.75343
Sterimol/B4: 5.18737	Sterimol/L: 10.3778

Surface and Volume Properties
Accessible surface: 351.065	Positive charged surface: 253.84	Negative charged surface: 97.2259	Volume: 166.625
Hydrophobic surface: 274.436	Hydrophilic surface: 76.629

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