MMsINC Database Search


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MMsINC code: MMs00519156

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c2-c3c(n(nc3C)-c3ncccc3)CCc2cnc1-c1ccncc1

InChI:

InChI=1/C20H16N6/c1-13-18-16(26(25-13)17-4-2-3-9-22-17)6-5-15-12-23-20(24-19(15)18)14-7-10-21-11-8-14/h2-4,7-12H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5997 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -4.00268	SlogP: 3.19326	Reactive groups: 0

Topological Properties
Globularity: 0.0150396	Sterimol/B1: 2.44864	Sterimol/B2: 2.55644	Sterimol/B3: 3.55848
Sterimol/B4: 7.92306	Sterimol/L: 18.3865

Surface and Volume Properties
Accessible surface: 578.899	Positive charged surface: 410.353	Negative charged surface: 163.949	Volume: 323.375
Hydrophobic surface: 507.487	Hydrophilic surface: 71.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.