MMsINC Database Search


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MMsINC code: MMs02610780

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6299 kcal/mol

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

Topological Properties
Globularity: 0.0428635	Sterimol/B1: 2.43092	Sterimol/B2: 4.81368	Sterimol/B3: 7.02382
Sterimol/B4: 7.41397	Sterimol/L: 15.9777

Surface and Volume Properties
Accessible surface: 612.412	Positive charged surface: 439.162	Negative charged surface: 162.582	Volume: 329.375
Hydrophobic surface: 503.138	Hydrophilic surface: 109.274

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.