MMsINC Database Search


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MMsINC code: MMs00003593

Type: Neutral
Formula: C₈H₇NO

SMILES:

O=C1Nc2c(C1)cccc2

InChI:

InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6589 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.77084	SlogP: 1.18117	Reactive groups: 0

Topological Properties
Globularity: 0.0238138	Sterimol/B1: 2.38001	Sterimol/B2: 2.38211	Sterimol/B3: 3.20565
Sterimol/B4: 4.68813	Sterimol/L: 10.0216

Surface and Volume Properties
Accessible surface: 308.216	Positive charged surface: 182.798	Negative charged surface: 125.418	Volume: 129.875
Hydrophobic surface: 223.377	Hydrophilic surface: 84.839

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.