MMsINC Database Search


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MMsINC code: MMs00142603

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

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

InChI:

InChI=1/C17H21N5O4/c1-20-14-13(15(25)21(2)17(20)26)22(9-12(24)10-23)16(19-14)18-8-11-6-4-3-5-7-11/h3-7,12,23-24H,8-10H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7249 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.44935	SlogP: 1.023	Reactive groups: 0

Topological Properties
Globularity: 0.0666951	Sterimol/B1: 2.04669	Sterimol/B2: 2.89202	Sterimol/B3: 4.36153
Sterimol/B4: 10.7797	Sterimol/L: 16.8771

Surface and Volume Properties
Accessible surface: 615.272	Positive charged surface: 450.498	Negative charged surface: 164.773	Volume: 331.625
Hydrophobic surface: 439.19	Hydrophilic surface: 176.082

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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Ions/Tautomers related molecules: no related molecules available.