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MMsINC code: MMs02046164

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C20H18N6O/c1-13-6-8-16(9-7-13)26-19-17(11-23-26)18(21-12-22-19)24-25-20(27)15-5-3-4-14(2)10-15/h3-12H,1-2H3,(H,25,27)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.919 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.97921	SlogP: 3.18924	Reactive groups: 0

Topological Properties
Globularity: 0.00643637	Sterimol/B1: 2.59955	Sterimol/B2: 2.76293	Sterimol/B3: 3.96615
Sterimol/B4: 4.95749	Sterimol/L: 21.7499

Surface and Volume Properties
Accessible surface: 646.904	Positive charged surface: 391.581	Negative charged surface: 249.353	Volume: 343.125
Hydrophobic surface: 516.97	Hydrophilic surface: 129.934

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.