MMsINC Database Search


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MMsINC code: MMs00477990

Type: Neutral
Formula: C₈H₇NO

SMILES:

O=Cc1cccnc1C=C

InChI:

InChI=1/C8H7NO/c1-2-8-7(6-10)4-3-5-9-8/h2-6H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8091 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -0.75556	SlogP: 1.5371	Reactive groups: 1

Topological Properties
Globularity: 5.13812e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09864	Sterimol/B3: 3.50357
Sterimol/B4: 5.7039	Sterimol/L: 10.0605

Surface and Volume Properties
Accessible surface: 313.876	Positive charged surface: 185.17	Negative charged surface: 128.707	Volume: 137.25
Hydrophobic surface: 201.497	Hydrophilic surface: 112.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.