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MMsINC code: MMs03944675

Type: Neutral
Formula: C₁₆H₁₅N₄O₂+

SMILES:

OC(C(O)c1[nH+]c2c([nH]1)cccc2)c1[nH]c2c(n1)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+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.831 kcal/mol

Physical Properties
Molecular Weight: 295.322 g/mol	logS: -3.19991	SlogP: 1.8163	Reactive groups: 0

Topological Properties
Globularity: 0.0213342	Sterimol/B1: 2.86719	Sterimol/B2: 3.05502	Sterimol/B3: 3.07423
Sterimol/B4: 4.70558	Sterimol/L: 17.498

Surface and Volume Properties
Accessible surface: 534.586	Positive charged surface: 324.458	Negative charged surface: 210.128	Volume: 271.875
Hydrophobic surface: 372.605	Hydrophilic surface: 161.981

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03944676
TIMTEC-ZINC00035510