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MMsINC code: MMs03470618

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)CN1CCCCC1

InChI:

InChI=1/C16H18N4O/c21-16-15-14(11-6-2-3-7-12(11)17-15)18-13(19-16)10-20-8-4-1-5-9-20/h2-3,6-7,17H,1,4-5,8-10H2,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5933 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.28631	SlogP: 2.618	Reactive groups: 0

Topological Properties
Globularity: 0.0291328	Sterimol/B1: 2.545	Sterimol/B2: 2.96289	Sterimol/B3: 3.4688
Sterimol/B4: 6.09075	Sterimol/L: 16.4937

Surface and Volume Properties
Accessible surface: 517.209	Positive charged surface: 350.466	Negative charged surface: 160.9	Volume: 270.625
Hydrophobic surface: 410.4	Hydrophilic surface: 106.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03470619
PUBCHEM-ZINC05974927