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MMsINC code: MMs03469499

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(c1cccc(-c2[nH]c3cc(ccc3n2)C(N)=N)c1O)C1CCCC1

InChI:

InChI=1/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6253 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -5.58747	SlogP: 3.54097	Reactive groups: 0

Topological Properties
Globularity: 0.0153876	Sterimol/B1: 2.53114	Sterimol/B2: 3.12186	Sterimol/B3: 3.59425
Sterimol/B4: 6.92818	Sterimol/L: 19.7254

Surface and Volume Properties
Accessible surface: 597.976	Positive charged surface: 396.459	Negative charged surface: 201.517	Volume: 321.625
Hydrophobic surface: 411.314	Hydrophilic surface: 186.662

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs03469500
PUBCHEM-ZINC05973961