MMsINC Database Search


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MMsINC code: MMs02658294

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C14H12N2O/c1-10-5-6-14-15-13(9-16(14)8-10)11-3-2-4-12(17)7-11/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4102 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.6659	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.00531941	Sterimol/B1: 2.36939	Sterimol/B2: 2.38057	Sterimol/B3: 3.40007
Sterimol/B4: 5.05837	Sterimol/L: 14.8838

Surface and Volume Properties
Accessible surface: 444.951	Positive charged surface: 250.853	Negative charged surface: 194.098	Volume: 223.25
Hydrophobic surface: 367.568	Hydrophilic surface: 77.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.