MMsINC Database Search


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MMsINC code: MMs00139087

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1nc(c2c(c(n(c2C)-c2c3ncccc3ccc2)C)c1C)C

InChI:

InChI=1/C19H18N4/c1-11-17-13(3)23(14(4)18(17)12(2)22-21-11)16-9-5-7-15-8-6-10-20-19(15)16/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.133 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -4.00063	SlogP: 4.20238	Reactive groups: 0

Topological Properties
Globularity: 0.222796	Sterimol/B1: 1.969	Sterimol/B2: 4.76009	Sterimol/B3: 5.17959
Sterimol/B4: 7.73499	Sterimol/L: 13.3904

Surface and Volume Properties
Accessible surface: 531.64	Positive charged surface: 321.898	Negative charged surface: 195.519	Volume: 305.375
Hydrophobic surface: 487.895	Hydrophilic surface: 43.745

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.