MMsINC Database Search


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MMsINC code: MMs03313266

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2NC(CC(=Nc2c1N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17N5/c20-18-17-19(22-12-21-18)24-16(14-9-5-2-6-10-14)11-15(23-17)13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H3,20,21,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.963 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.4498	SlogP: 3.832	Reactive groups: 0

Topological Properties
Globularity: 0.30822	Sterimol/B1: 2.097	Sterimol/B2: 2.50803	Sterimol/B3: 6.73184
Sterimol/B4: 7.97382	Sterimol/L: 13.8426

Surface and Volume Properties
Accessible surface: 522.093	Positive charged surface: 341.209	Negative charged surface: 180.884	Volume: 305.25
Hydrophobic surface: 376.885	Hydrophilic surface: 145.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.