MMsINC Database Search


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MMsINC code: MMs01608015

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

o1nc(nc1CN1C(=O)C(NC1=O)(CC)CC)-c1ccccc1C

InChI:

InChI=1/C17H20N4O3/c1-4-17(5-2)15(22)21(16(23)19-17)10-13-18-14(20-24-13)12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1757 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -5.13312	SlogP: 2.92202	Reactive groups: 0

Topological Properties
Globularity: 0.110406	Sterimol/B1: 3.10454	Sterimol/B2: 3.72974	Sterimol/B3: 3.97353
Sterimol/B4: 5.26971	Sterimol/L: 16.4233

Surface and Volume Properties
Accessible surface: 558.705	Positive charged surface: 339.938	Negative charged surface: 218.767	Volume: 308
Hydrophobic surface: 411.62	Hydrophilic surface: 147.085

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.