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MMsINC code: MMs01943800

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(Nc1cc(Nc2ncnc3n(ncc23)Cc2ccccc2)ccc1)C

InChI:

InChI=1/C20H18N6O/c1-14(27)24-16-8-5-9-17(10-16)25-19-18-11-23-26(20(18)22-13-21-19)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H,24,27)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.557 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.1379	SlogP: 3.843	Reactive groups: 0

Topological Properties
Globularity: 0.0457435	Sterimol/B1: 2.08324	Sterimol/B2: 3.75724	Sterimol/B3: 3.7591
Sterimol/B4: 8.3186	Sterimol/L: 17.5026

Surface and Volume Properties
Accessible surface: 634.749	Positive charged surface: 417.415	Negative charged surface: 211.191	Volume: 340.625
Hydrophobic surface: 500.112	Hydrophilic surface: 134.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.