MMsINC Database Search


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MMsINC code: MMs00325542

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)C)NCc1ccccc1)C

InChI:

InChI=1/C17H21N5O3/c1-11(23)10-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)18-9-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.39521 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.9791	SlogP: 2.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0698902	Sterimol/B1: 2.07678	Sterimol/B2: 3.38377	Sterimol/B3: 3.88484
Sterimol/B4: 9.78258	Sterimol/L: 16.9287

Surface and Volume Properties
Accessible surface: 604.332	Positive charged surface: 444.368	Negative charged surface: 159.964	Volume: 324.25
Hydrophobic surface: 450.5	Hydrophilic surface: 153.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.