MMsINC Database Search


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MMsINC code: MMs02993907

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

OC(C#Cc1ccncc1)(C)C

InChI:

InChI=1/C10H11NO/c1-10(2,12)6-3-9-4-7-11-8-5-9/h4-5,7-8,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9847 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.48042	SlogP: 1.20401	Reactive groups: 0

Topological Properties
Globularity: 0.0586745	Sterimol/B1: 2.29591	Sterimol/B2: 3.1832	Sterimol/B3: 3.43038
Sterimol/B4: 4.93937	Sterimol/L: 11.7975

Surface and Volume Properties
Accessible surface: 394.041	Positive charged surface: 267.618	Negative charged surface: 126.423	Volume: 172
Hydrophobic surface: 291.469	Hydrophilic surface: 102.572

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