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MMsINC code: MMs01186317

Type: Tautomer
Formula: C₁₆H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)CN(C)C)C

InChI:

InChI=1/C16H22N4O3/c1-5-20-13-7-6-11(16(22)23)8-12(13)18-15(20)10(2)17-14(21)9-19(3)4/h6-8,10H,5,9H2,1-4H3,(H,17,21)(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7442 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.19825	SlogP: 1.8551	Reactive groups: 0

Topological Properties
Globularity: 0.0648971	Sterimol/B1: 2.43563	Sterimol/B2: 3.32418	Sterimol/B3: 4.27959
Sterimol/B4: 8.81618	Sterimol/L: 17.5083

Surface and Volume Properties
Accessible surface: 584.752	Positive charged surface: 418.332	Negative charged surface: 166.42	Volume: 308
Hydrophobic surface: 387.03	Hydrophilic surface: 197.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01186316
COMGENEX-ZINC06690784