MMsINC Database Search


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MMsINC code: MMs01024453

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1cnc(Nc2ccccc2)cc1Nc1ccc(cc1)C

InChI:

InChI=1/C17H16N4/c1-13-7-9-15(10-8-13)21-17-11-16(18-12-19-17)20-14-5-3-2-4-6-14/h2-12H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9639 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.62482	SlogP: 4.27222	Reactive groups: 0

Topological Properties
Globularity: 0.0204931	Sterimol/B1: 2.8445	Sterimol/B2: 2.87104	Sterimol/B3: 2.91129
Sterimol/B4: 5.11099	Sterimol/L: 17.7255

Surface and Volume Properties
Accessible surface: 544.191	Positive charged surface: 344.641	Negative charged surface: 199.55	Volume: 278.25
Hydrophobic surface: 457.809	Hydrophilic surface: 86.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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.