MMsINC Database Search


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MMsINC code: MMs02639687

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n12nc(cc1N=CC(c1ccccc1)=C2N)-c1ccc(cc1)C

InChI:

InChI=1/C19H16N4/c1-13-7-9-15(10-8-13)17-11-18-21-12-16(19(20)23(18)22-17)14-5-3-2-4-6-14/h2-12H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.073 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.29715	SlogP: 3.85892	Reactive groups: 0

Topological Properties
Globularity: 0.0226222	Sterimol/B1: 3.21522	Sterimol/B2: 3.24478	Sterimol/B3: 3.43294
Sterimol/B4: 4.92346	Sterimol/L: 18.7446

Surface and Volume Properties
Accessible surface: 561.2	Positive charged surface: 323.66	Negative charged surface: 237.54	Volume: 299.25
Hydrophobic surface: 464.638	Hydrophilic surface: 96.562

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.