MMsINC Database Search


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MMsINC code: MMs02700746

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)N(CC)C3=O)C1)c1ccccc1

InChI:

InChI=1/C17H19N5O3/c1-3-20-15(24)13-14(19(2)17(20)25)18-16-21(9-12(23)10-22(13)16)11-7-5-4-6-8-11/h4-8,12,23H,3,9-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0052 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.31485	SlogP: 1.694	Reactive groups: 0

Topological Properties
Globularity: 0.0305112	Sterimol/B1: 2.17694	Sterimol/B2: 3.79731	Sterimol/B3: 5.5928
Sterimol/B4: 5.70264	Sterimol/L: 16.2714

Surface and Volume Properties
Accessible surface: 556.569	Positive charged surface: 386.449	Negative charged surface: 170.12	Volume: 309.75
Hydrophobic surface: 398.31	Hydrophilic surface: 158.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.