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MMsINC code: MMs03944678

Type: Tautomer
Formula: C₁₆H₁₆N₄O₂+2

SMILES:

OC(C(O)c1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)/p+2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.974 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.17552	SlogP: 1.2354	Reactive groups: 0

Topological Properties
Globularity: 0.0179086	Sterimol/B1: 3.06089	Sterimol/B2: 3.21446	Sterimol/B3: 3.36795
Sterimol/B4: 4.69779	Sterimol/L: 17.4382

Surface and Volume Properties
Accessible surface: 534.091	Positive charged surface: 336.334	Negative charged surface: 197.758	Volume: 271.25
Hydrophobic surface: 349.002	Hydrophilic surface: 185.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03944677
TIMTEC-ZINC00035511