MMsINC Database Search


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MMsINC code: MMs02247448

Type: Neutral
Formula: C₉H₇NO

SMILES:

Oc1c2c(ccc1)ccnc2

InChI:

InChI=1/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8826 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.64267	SlogP: 1.9404	Reactive groups: 0

Topological Properties
Globularity: 0.00825748	Sterimol/B1: 2.15984	Sterimol/B2: 2.19763	Sterimol/B3: 2.77019
Sterimol/B4: 5.68294	Sterimol/L: 10.0494

Surface and Volume Properties
Accessible surface: 314.848	Positive charged surface: 201.045	Negative charged surface: 102.732	Volume: 141.5
Hydrophobic surface: 255.024	Hydrophilic surface: 59.824

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.