MMsINC Database Search


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MMsINC code: MMs00082073

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1cnc2n(c3nc4c(nc3c2c1N)cccc4)Cc1ccccc1

InChI:

InChI=1/C19H14N6/c20-17-15-16-19(24-14-9-5-4-8-13(14)23-16)25(18(15)22-11-21-17)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1231 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -5.86049	SlogP: 3.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0970344	Sterimol/B1: 2.25368	Sterimol/B2: 2.97591	Sterimol/B3: 5.14033
Sterimol/B4: 8.94364	Sterimol/L: 14.4205

Surface and Volume Properties
Accessible surface: 547.067	Positive charged surface: 349.169	Negative charged surface: 192.006	Volume: 304.75
Hydrophobic surface: 389.436	Hydrophilic surface: 157.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.