MMsINC Database Search


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MMsINC code: MMs02909680

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C1NC(=O)N(c2n(cnc12)CC(=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C17H18N4O3/c1-10(2)11-4-6-12(7-5-11)13(22)8-21-9-18-14-15(23)19-17(24)20(3)16(14)21/h4-7,9-10H,8H2,1-3H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.463 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -4.39793	SlogP: 2.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0604195	Sterimol/B1: 2.89137	Sterimol/B2: 4.01933	Sterimol/B3: 4.41629
Sterimol/B4: 5.58736	Sterimol/L: 17.2518

Surface and Volume Properties
Accessible surface: 557.591	Positive charged surface: 352.857	Negative charged surface: 204.734	Volume: 301.5
Hydrophobic surface: 351.964	Hydrophilic surface: 205.627

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.