MMsINC Database Search


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MMsINC code: MMs03241851

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1cc(ccc1)C(n1nnc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C19H16N4/c1-2-7-15(8-3-1)13-19(16-9-6-12-20-14-16)23-18-11-5-4-10-17(18)21-22-23/h1-12,14,19H,13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1457 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.3898	SlogP: 3.75387	Reactive groups: 0

Topological Properties
Globularity: 0.14878	Sterimol/B1: 3.30679	Sterimol/B2: 3.92907	Sterimol/B3: 3.99036
Sterimol/B4: 7.9435	Sterimol/L: 14.7533

Surface and Volume Properties
Accessible surface: 534.788	Positive charged surface: 301.172	Negative charged surface: 233.616	Volume: 300
Hydrophobic surface: 472.068	Hydrophilic surface: 62.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.