MMsINC Database Search


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MMsINC code: MMs01736156

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1c(cc(nc1Nc1nc(c2cc(ccc2n1)C)C)C)-c1ccccc1

InChI:

InChI=1/C21H19N5/c1-13-9-10-18-17(11-13)15(3)23-21(24-18)26-20-22-14(2)12-19(25-20)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5999 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -7.35696	SlogP: 4.75566	Reactive groups: 0

Topological Properties
Globularity: 0.00475795	Sterimol/B1: 2.51225	Sterimol/B2: 2.51558	Sterimol/B3: 4.10625
Sterimol/B4: 6.75402	Sterimol/L: 19.0762

Surface and Volume Properties
Accessible surface: 617.895	Positive charged surface: 364.965	Negative charged surface: 242.31	Volume: 343.375
Hydrophobic surface: 532.176	Hydrophilic surface: 85.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.