MMsINC Database Search


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MMsINC code: MMs00013148

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C=NC(C)c1ccccc1

InChI:

InChI=1/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4538 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.58644	SlogP: 2.1789	Reactive groups: 1

Topological Properties
Globularity: 0.246544	Sterimol/B1: 2.09427	Sterimol/B2: 3.11556	Sterimol/B3: 4.17447
Sterimol/B4: 5.69785	Sterimol/L: 10.6347

Surface and Volume Properties
Accessible surface: 356.185	Positive charged surface: 202.552	Negative charged surface: 153.632	Volume: 153.375
Hydrophobic surface: 244.701	Hydrophilic surface: 111.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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.