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MMsINC code: MMs01191752

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C(N(CCC(=O)NCc1cccnc1)C1CC1)c1nccnc1

InChI:

InChI=1/C17H19N5O2/c23-16(21-11-13-2-1-6-18-10-13)5-9-22(14-3-4-14)17(24)15-12-19-7-8-20-15/h1-2,6-8,10,12,14H,3-5,9,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.768 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -0.17829	SlogP: 1.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0742561	Sterimol/B1: 2.51794	Sterimol/B2: 5.02304	Sterimol/B3: 5.55741
Sterimol/B4: 5.92468	Sterimol/L: 16.1045

Surface and Volume Properties
Accessible surface: 581.47	Positive charged surface: 437.807	Negative charged surface: 143.663	Volume: 314.25
Hydrophobic surface: 441.231	Hydrophilic surface: 140.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.