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MMsINC code: MMs01792997

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(CC)C)C(O)=O)C

InChI:

InChI=1/C17H21N3O4/c1-4-10(2)14(17(23)24)19-15(21)11(3)20-9-18-13-8-6-5-7-12(13)16(20)22/h5-11,14H,4H2,1-3H3,(H,19,21)(H,23,24)/t10-,11+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7507 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.72333	SlogP: 1.8062	Reactive groups: 0

Topological Properties
Globularity: 0.0869812	Sterimol/B1: 2.56071	Sterimol/B2: 3.07696	Sterimol/B3: 5.15526
Sterimol/B4: 7.33733	Sterimol/L: 16.4159

Surface and Volume Properties
Accessible surface: 574.469	Positive charged surface: 346.22	Negative charged surface: 228.248	Volume: 312.25
Hydrophobic surface: 359.498	Hydrophilic surface: 214.971

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01792998
IBS-ZINC02131402