MMsINC Database Search


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MMsINC code: MMs02137577

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ccccc1)N(C)C

InChI:

InChI=1/C19H16N4/c1-23(2)19-16(13-20)17(14-9-5-3-6-10-14)21-18(22-19)15-11-7-4-8-12-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.22 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.95818	SlogP: 3.74828	Reactive groups: 0

Topological Properties
Globularity: 0.0411301	Sterimol/B1: 2.57913	Sterimol/B2: 2.8243	Sterimol/B3: 3.57398
Sterimol/B4: 9.41179	Sterimol/L: 14.6029

Surface and Volume Properties
Accessible surface: 546.034	Positive charged surface: 328.345	Negative charged surface: 207.741	Volume: 301.5
Hydrophobic surface: 469.589	Hydrophilic surface: 76.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.