MMsINC Database Search


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MMsINC code: MMs02820176

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O=C(C(=O)N1Cc2c(nc3c(c2)cccc3)C1)C

InChI:

InChI=1/C14H12N2O2/c1-9(17)14(18)16-7-11-6-10-4-2-3-5-12(10)15-13(11)8-16/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6555 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.62759	SlogP: 2.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0114964	Sterimol/B1: 2.37587	Sterimol/B2: 2.38524	Sterimol/B3: 3.78558
Sterimol/B4: 4.44951	Sterimol/L: 15.2665

Surface and Volume Properties
Accessible surface: 450.013	Positive charged surface: 272.458	Negative charged surface: 172.245	Volume: 225.875
Hydrophobic surface: 353.028	Hydrophilic surface: 96.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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.