MMsINC Database Search


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MMsINC code: MMs03362273

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N(NC(C)=C1\C=C/1\c2c(N=C\1)cccc2)c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-13-17(11-14-12-20-18-10-6-5-9-16(14)18)19(23)22(21-13)15-7-3-2-4-8-15/h2-12,21H,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.684 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.50442	SlogP: 3.6113	Reactive groups: 0

Topological Properties
Globularity: 0.0434673	Sterimol/B1: 2.17941	Sterimol/B2: 2.26902	Sterimol/B3: 4.49041
Sterimol/B4: 6.76043	Sterimol/L: 17.835

Surface and Volume Properties
Accessible surface: 540.514	Positive charged surface: 295.383	Negative charged surface: 245.131	Volume: 293.375
Hydrophobic surface: 456.792	Hydrophilic surface: 83.722

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.