MMsINC Database Search


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MMsINC code: MMs01843125

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n12nc(C)c(c1N=C1C(CCC1)=C2Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H19N5/c1-14-19(15-6-3-2-4-7-15)21-24-18-9-5-8-17(18)20(26(21)25-14)23-16-10-12-22-13-11-16/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.61 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -4.45447	SlogP: 4.80422	Reactive groups: 0

Topological Properties
Globularity: 0.0985851	Sterimol/B1: 2.31326	Sterimol/B2: 2.52422	Sterimol/B3: 4.96681
Sterimol/B4: 9.48139	Sterimol/L: 15.501

Surface and Volume Properties
Accessible surface: 602.824	Positive charged surface: 411.164	Negative charged surface: 191.66	Volume: 336.375
Hydrophobic surface: 548.659	Hydrophilic surface: 54.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.