MMsINC Database Search


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MMsINC code: MMs02819101

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

Oc1c2ncccc2c(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8952 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.61758	SlogP: 1.7529	Reactive groups: 1

Topological Properties
Globularity: 0.00711549	Sterimol/B1: 2.11699	Sterimol/B2: 2.22503	Sterimol/B3: 4.02497
Sterimol/B4: 5.55201	Sterimol/L: 9.83588

Surface and Volume Properties
Accessible surface: 347.692	Positive charged surface: 209.791	Negative charged surface: 132.365	Volume: 160.25
Hydrophobic surface: 217.521	Hydrophilic surface: 130.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.