MMsINC Database Search


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MMsINC code: MMs02109446

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

Oc1ccc(cc1)-c1nc(ccn1)C=O

InChI:

InChI=1/C11H8N2O2/c14-7-9-5-6-12-11(13-9)8-1-3-10(15)4-2-8/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9035 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.77048	SlogP: 1.6617	Reactive groups: 1

Topological Properties
Globularity: 0.00300993	Sterimol/B1: 2.14865	Sterimol/B2: 2.20139	Sterimol/B3: 3.09299
Sterimol/B4: 5.81061	Sterimol/L: 12.9086

Surface and Volume Properties
Accessible surface: 396.042	Positive charged surface: 241.462	Negative charged surface: 149.045	Volume: 185.625
Hydrophobic surface: 252.429	Hydrophilic surface: 143.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.