MMsINC Database Search


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MMsINC code: MMs00123076

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(cc(nc1Nc1ccccc1C)Nc1ccccc1C)C

InChI:

InChI=1/C19H20N4/c1-13-8-4-6-10-16(13)21-18-12-15(3)20-19(23-18)22-17-11-7-5-9-14(17)2/h4-12H,1-3H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4535 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.07571	SlogP: 4.88906	Reactive groups: 0

Topological Properties
Globularity: 0.0298299	Sterimol/B1: 2.32403	Sterimol/B2: 3.73889	Sterimol/B3: 5.34275
Sterimol/B4: 6.05638	Sterimol/L: 15.9071

Surface and Volume Properties
Accessible surface: 576.888	Positive charged surface: 356.214	Negative charged surface: 220.674	Volume: 315.25
Hydrophobic surface: 532.237	Hydrophilic surface: 44.651

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.