MMsINC Database Search


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MMsINC code: MMs00266429

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

[nH]1c2c(c3nnc(nc13)-n1nc(C)c(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C21H18N6/c1-13-17(12-15-8-4-3-5-9-15)14(2)27(26-13)21-23-20-19(24-25-21)16-10-6-7-11-18(16)22-20/h3-11H,12H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.942 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -6.3358	SlogP: 3.89941	Reactive groups: 0

Topological Properties
Globularity: 0.0579871	Sterimol/B1: 2.11475	Sterimol/B2: 3.40384	Sterimol/B3: 4.60614
Sterimol/B4: 7.9263	Sterimol/L: 18.2381

Surface and Volume Properties
Accessible surface: 610.573	Positive charged surface: 345.948	Negative charged surface: 258.997	Volume: 343.125
Hydrophobic surface: 504.519	Hydrophilic surface: 106.054

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.