MMsINC Database Search


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MMsINC code: MMs00322474

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

o1c2c(nc1C)cc(NC(=O)N1CCN(CC1)c1ncccc1)cc2

InChI:

InChI=1/C18H19N5O2/c1-13-20-15-12-14(5-6-16(15)25-13)21-18(24)23-10-8-22(9-11-23)17-4-2-3-7-19-17/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.982 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -2.86821	SlogP: 2.88532	Reactive groups: 0

Topological Properties
Globularity: 0.0283028	Sterimol/B1: 2.95912	Sterimol/B2: 2.96847	Sterimol/B3: 4.0741
Sterimol/B4: 5.27004	Sterimol/L: 20.314

Surface and Volume Properties
Accessible surface: 600.627	Positive charged surface: 420.604	Negative charged surface: 180.023	Volume: 318.25
Hydrophobic surface: 494.352	Hydrophilic surface: 106.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.