MMsINC Database Search


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MMsINC code: MMs03293595

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

[nH]1c2c(nc1-c1ccc(N)cc1)cc1nc([nH]c1c2)-c1ccc(N)cc1

InChI:

InChI=1/C20H16N6/c21-13-5-1-11(2-6-13)19-23-15-9-17-18(10-16(15)24-19)26-20(25-17)12-3-7-14(22)8-4-12/h1-10H,21-22H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0022 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -7.03736	SlogP: 3.9376	Reactive groups: 0

Topological Properties
Globularity: 8.26429e-08	Sterimol/B1: 2.09835	Sterimol/B2: 2.1001	Sterimol/B3: 2.65938
Sterimol/B4: 5.27419	Sterimol/L: 21.7394

Surface and Volume Properties
Accessible surface: 603.14	Positive charged surface: 365.743	Negative charged surface: 237.397	Volume: 326.5
Hydrophobic surface: 411.616	Hydrophilic surface: 191.524

Pharmacophoric Properties
Hydrogen bond donors: 6	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.