MMsINC Database Search


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MMsINC code: MMs00103938

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1cccnc1)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C17H19N3O2/c1-17(2,3)16(22)20-14-9-5-4-8-13(14)15(21)19-12-7-6-10-18-11-12/h4-11H,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.837 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.91149	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0644483	Sterimol/B1: 2.61192	Sterimol/B2: 3.50133	Sterimol/B3: 4.10259
Sterimol/B4: 8.02702	Sterimol/L: 14.2934

Surface and Volume Properties
Accessible surface: 553.052	Positive charged surface: 364.78	Negative charged surface: 188.272	Volume: 293.125
Hydrophobic surface: 443.117	Hydrophilic surface: 109.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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.