MMsINC Database Search


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MMsINC code: MMs02610661

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c(cc(nc1-c1ccncc1)NCc1ccncc1)-c1cccnc1

InChI:

InChI=1/C20H16N6/c1-2-17(14-23-7-1)18-12-19(24-13-15-3-8-21-9-4-15)26-20(25-18)16-5-10-22-11-6-16/h1-12,14H,13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2998 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -3.46978	SlogP: 3.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0421396	Sterimol/B1: 3.58078	Sterimol/B2: 3.62248	Sterimol/B3: 3.62282
Sterimol/B4: 11.0803	Sterimol/L: 15.8566

Surface and Volume Properties
Accessible surface: 614.034	Positive charged surface: 435.094	Negative charged surface: 167.869	Volume: 329
Hydrophobic surface: 509.905	Hydrophilic surface: 104.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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.