MMsINC Database Search


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MMsINC code: MMs01002459

Type: Neutral
Formula: C₂₀H₁₈N₆O₂

SMILES:

o1c2c(nc1-c1ccc(Nc3nc(nc(OC)n3)NCC=C)cc1)cccc2

InChI:

InChI=1/C20H18N6O2/c1-3-12-21-18-24-19(26-20(25-18)27-2)22-14-10-8-13(9-11-14)17-23-15-6-4-5-7-16(15)28-17/h3-11H,1,12H2,2H3,(H2,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.61009 kcal/mol

Physical Properties
Molecular Weight: 374.404 g/mol	logS: -7.53448	SlogP: 4.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0145245	Sterimol/B1: 2.29154	Sterimol/B2: 2.53701	Sterimol/B3: 3.58209
Sterimol/B4: 7.67528	Sterimol/L: 22.7245

Surface and Volume Properties
Accessible surface: 659.765	Positive charged surface: 429.537	Negative charged surface: 230.227	Volume: 351.75
Hydrophobic surface: 448.183	Hydrophilic surface: 211.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.