MMsINC Database Search


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MMsINC code: MMs00362585

Type: Neutral
Formula: C₁₇H₁₉N₇

SMILES:

n1cnc(-n2nc(cc2C)C)cc1N\N=C(/C)\c1ccc(N)cc1

InChI:

InChI=1/C17H19N7/c1-11-8-12(2)24(23-11)17-9-16(19-10-20-17)22-21-13(3)14-4-6-15(18)7-5-14/h4-10H,18H2,1-3H3,(H,19,20,22)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3313 kcal/mol

Physical Properties
Molecular Weight: 321.388 g/mol	logS: -3.34002	SlogP: 2.69744	Reactive groups: 0

Topological Properties
Globularity: 0.00899581	Sterimol/B1: 2.39794	Sterimol/B2: 2.51776	Sterimol/B3: 3.63507
Sterimol/B4: 7.18164	Sterimol/L: 19.3918

Surface and Volume Properties
Accessible surface: 609.387	Positive charged surface: 402.564	Negative charged surface: 206.823	Volume: 314.5
Hydrophobic surface: 442.488	Hydrophilic surface: 166.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.