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MMsINC code: MMs00578482

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)c1cccnc1

InChI:

InChI=1/C19H17N5O/c1-3-24-18-15(10-13-7-6-12(2)9-16(13)21-18)17(23-24)22-19(25)14-5-4-8-20-11-14/h4-11H,3H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5794 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.21145	SlogP: 3.82652	Reactive groups: 0

Topological Properties
Globularity: 0.0136067	Sterimol/B1: 2.05797	Sterimol/B2: 2.52279	Sterimol/B3: 3.43552
Sterimol/B4: 9.31442	Sterimol/L: 18.0481

Surface and Volume Properties
Accessible surface: 606.378	Positive charged surface: 396.018	Negative charged surface: 198.977	Volume: 318.125
Hydrophobic surface: 494.176	Hydrophilic surface: 112.202

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.