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MMsINC code: MMs00137193

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(NC(NCCc1c2c([nH]c1)cccc2)=N)c1ccccc1

InChI:

InChI=1/C18H18N4O/c19-18(22-17(23)13-6-2-1-3-7-13)20-11-10-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,21H,10-11H2,(H3,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4555 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.07957	SlogP: 2.66474	Reactive groups: 0

Topological Properties
Globularity: 0.0651404	Sterimol/B1: 3.30203	Sterimol/B2: 3.6977	Sterimol/B3: 4.11145
Sterimol/B4: 4.7125	Sterimol/L: 18.7162

Surface and Volume Properties
Accessible surface: 585.924	Positive charged surface: 346.429	Negative charged surface: 234.645	Volume: 299.75
Hydrophobic surface: 433.233	Hydrophilic surface: 152.691

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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: no related molecules available.