MMsINC Database Search


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MMsINC code: MMs00005692

Type: Neutral
Formula: C₇H₉NO

SMILES:

O(C)c1ccc(N)cc1

InChI:

InChI=1/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.885 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -1.15614	SlogP: 1.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0156766	Sterimol/B1: 2.37423	Sterimol/B2: 2.37489	Sterimol/B3: 3.5156
Sterimol/B4: 4.21999	Sterimol/L: 10.7812

Surface and Volume Properties
Accessible surface: 310.902	Positive charged surface: 220.575	Negative charged surface: 90.3265	Volume: 128.875
Hydrophobic surface: 239.272	Hydrophilic surface: 71.63

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