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MMsINC code: MMs03190633

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C/1NCC(\C\1=C(/O)\N\N=C\c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C16H16N4O2/c21-15-14(13(10-18-15)11-5-2-1-3-6-11)16(22)20-19-9-12-7-4-8-17-12/h1-9,13,17,20,22H,10H2,(H,18,21)/b16-14-,19-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0863 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.04998	SlogP: 1.6214	Reactive groups: 0

Topological Properties
Globularity: 0.0927799	Sterimol/B1: 2.43769	Sterimol/B2: 3.20553	Sterimol/B3: 4.62406
Sterimol/B4: 8.55589	Sterimol/L: 14.7488

Surface and Volume Properties
Accessible surface: 538.728	Positive charged surface: 337.312	Negative charged surface: 201.416	Volume: 281.5
Hydrophobic surface: 347.868	Hydrophilic surface: 190.86

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03190634
PUBCHEM-ZINC05028894