MMsINC Database Search


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MMsINC code: MMs01350343

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1c2c(ncnc2N(Cc2ccccc2)C)c2c1cccc2

InChI:

InChI=1/C18H15N3O/c1-21(11-13-7-3-2-4-8-13)18-17-16(19-12-20-18)14-9-5-6-10-15(14)22-17/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.189 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.55512	SlogP: 4.2788	Reactive groups: 0

Topological Properties
Globularity: 0.0630274	Sterimol/B1: 2.43747	Sterimol/B2: 3.89966	Sterimol/B3: 5.23103
Sterimol/B4: 6.33	Sterimol/L: 16.5451

Surface and Volume Properties
Accessible surface: 527.489	Positive charged surface: 343.432	Negative charged surface: 178.23	Volume: 282
Hydrophobic surface: 453.01	Hydrophilic surface: 74.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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.