MMsINC Database Search


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MMsINC code: MMs00069385

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

Oc1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C12H10N2O2/c15-11-4-2-1-3-10(11)12(16)14-9-5-7-13-8-6-9/h1-8,15H,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1391 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.73478	SlogP: 2.0395	Reactive groups: 0

Topological Properties
Globularity: 0.027108	Sterimol/B1: 2.3519	Sterimol/B2: 2.49709	Sterimol/B3: 2.98592
Sterimol/B4: 5.65887	Sterimol/L: 13.4897

Surface and Volume Properties
Accessible surface: 414.723	Positive charged surface: 268.414	Negative charged surface: 146.309	Volume: 203.875
Hydrophobic surface: 325.022	Hydrophilic surface: 89.701

Pharmacophoric Properties
Hydrogen bond donors: 2	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.