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MMsINC code: MMs01834122

Type: Ionized
Formula: C₁₈H₁₆N₃O₂-

SMILES:

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

InChI:

InChI=1/C18H17N3O2/c1-12-19-15-10-6-5-9-14(15)18(20-12)21-16(11-17(22)23)13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,22,23)(H,19,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4435 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -4.14054	SlogP: 2.32692	Reactive groups: 0

Topological Properties
Globularity: 0.266696	Sterimol/B1: 2.10312	Sterimol/B2: 2.33343	Sterimol/B3: 6.70354
Sterimol/B4: 9.36778	Sterimol/L: 12.8946

Surface and Volume Properties
Accessible surface: 538.641	Positive charged surface: 304.747	Negative charged surface: 230.265	Volume: 294.75
Hydrophobic surface: 417.809	Hydrophilic surface: 120.832

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:

MMs01834121
IBS-ZINC02329927