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MMsINC code: MMs02382380

Type: Ionized
Formula: C₁₉H₁₆N₅O+

SMILES:

Oc1ccc2c([nH]c3c2cccc3)c1N=Nc1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C19H15N5O/c20-19(21)11-5-7-12(8-6-11)23-24-18-16(25)10-9-14-13-3-1-2-4-15(13)22-17(14)18/h1-10,22,25H,(H3,20,21)/p+1/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5242 kcal/mol

Physical Properties
Molecular Weight: 330.371 g/mol	logS: -5.4808	SlogP: 2.9065	Reactive groups: 0

Topological Properties
Globularity: 0.0338075	Sterimol/B1: 3.45068	Sterimol/B2: 3.86917	Sterimol/B3: 4.62466
Sterimol/B4: 6.61585	Sterimol/L: 17.9986

Surface and Volume Properties
Accessible surface: 592.881	Positive charged surface: 346.848	Negative charged surface: 235.574	Volume: 315
Hydrophobic surface: 416.573	Hydrophilic surface: 176.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02382379
NCID-ZINC03954602