MMsINC Database Search


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MMsINC code: MMs01183909

Type: Neutral
Formula: C₂₁H₂₀N₆O

SMILES:

O=C(N(Cc1cccnc1)Cc1n(ncc1)-c1ccccc1)c1n[nH]c(c1)C

InChI:

InChI=1/C21H20N6O/c1-16-12-20(25-24-16)21(28)26(14-17-6-5-10-22-13-17)15-19-9-11-23-27(19)18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.513 kcal/mol

Physical Properties
Molecular Weight: 372.432 g/mol	logS: -2.91186	SlogP: 3.67422	Reactive groups: 0

Topological Properties
Globularity: 0.298944	Sterimol/B1: 2.38976	Sterimol/B2: 3.32229	Sterimol/B3: 7.24276
Sterimol/B4: 9.20654	Sterimol/L: 14.5069

Surface and Volume Properties
Accessible surface: 616.888	Positive charged surface: 399.523	Negative charged surface: 217.364	Volume: 360.75
Hydrophobic surface: 523.819	Hydrophilic surface: 93.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.