MMsINC Database Search


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MMsINC code: MMs01961347

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(Nc1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1)C

InChI:

InChI=1/C20H18N6O/c1-13-6-8-17(9-7-13)26-20-18(11-23-26)19(21-12-22-20)25-16-5-3-4-15(10-16)24-14(2)27/h3-12H,1-2H3,(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)=111.801 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.66778	SlogP: 3.82592	Reactive groups: 0

Topological Properties
Globularity: 0.0306432	Sterimol/B1: 3.1951	Sterimol/B2: 3.59158	Sterimol/B3: 3.75394
Sterimol/B4: 6.55016	Sterimol/L: 19.2179

Surface and Volume Properties
Accessible surface: 631.955	Positive charged surface: 402.478	Negative charged surface: 223.802	Volume: 341.875
Hydrophobic surface: 508.83	Hydrophilic surface: 123.125

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.