MMsINC Database Search


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MMsINC code: MMs01559740

Type: Tautomer
Formula: C₁₇H₁₈N₄

SMILES:

[nH]1c2c(nc1C\C(=N/NCC)\c1ccccc1)cccc2

InChI:

InChI=1/C17H18N4/c1-2-18-21-16(13-8-4-3-5-9-13)12-17-19-14-10-6-7-11-15(14)20-17/h3-11,18H,2,12H2,1H3,(H,19,20)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2071 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -3.88995	SlogP: 3.11917	Reactive groups: 0

Topological Properties
Globularity: 0.127256	Sterimol/B1: 2.38341	Sterimol/B2: 3.09383	Sterimol/B3: 4.03761
Sterimol/B4: 9.89811	Sterimol/L: 14.1845

Surface and Volume Properties
Accessible surface: 555.248	Positive charged surface: 354.786	Negative charged surface: 200.461	Volume: 285.5
Hydrophobic surface: 489.877	Hydrophilic surface: 65.371

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01559739
ENAMINE-ZINC04865207