MMsINC Database Search


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MMsINC code: MMs00070268

Type: Ionized
Formula: C₁₈H₁₆N₃O₂-

SMILES:

O=C([O-])C(Nc1nc(nc2c1cccc2)-c1ccccc1)CC

InChI:

InChI=1/C18H17N3O2/c1-2-14(18(22)23)19-17-13-10-6-7-11-15(13)20-16(21-17)12-8-4-3-5-9-12/h3-11,14H,2H2,1H3,(H,22,23)(H,19,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8504 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -5.71307	SlogP: 2.2372	Reactive groups: 0

Topological Properties
Globularity: 0.0907813	Sterimol/B1: 2.4405	Sterimol/B2: 3.48505	Sterimol/B3: 5.20969
Sterimol/B4: 9.20981	Sterimol/L: 13.5725

Surface and Volume Properties
Accessible surface: 542.549	Positive charged surface: 284.224	Negative charged surface: 248.31	Volume: 298.5
Hydrophobic surface: 414.34	Hydrophilic surface: 128.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00070267
ASINEX-ZINC00076958