MMsINC Database Search


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MMsINC code: MMs01744139

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

O1C(=CC=CC1=O)c1cccnc1

InChI:

InChI=1/C10H7NO2/c12-10-5-1-4-9(13-10)8-3-2-6-11-7-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6431 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -2.05471	SlogP: 1.5355	Reactive groups: 0

Topological Properties
Globularity: 9.92128e-07	Sterimol/B1: 2.09807	Sterimol/B2: 2.10114	Sterimol/B3: 2.70339
Sterimol/B4: 5.23523	Sterimol/L: 12.0362

Surface and Volume Properties
Accessible surface: 351.126	Positive charged surface: 205.447	Negative charged surface: 145.679	Volume: 162.375
Hydrophobic surface: 276.226	Hydrophilic surface: 74.9

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.