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MMsINC code: MMs00410706

Type: Neutral
Formula: C₁₆H₁₇N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C16H17N5O4/c1-9-5-4-6-10(7-9)17-15-18-13-12(21(15)8-11(22)23)14(24)20(3)16(25)19(13)2/h4-7H,8H2,1-3H3,(H,17,18)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.76216 kcal/mol

Physical Properties
Molecular Weight: 343.343 g/mol	logS: -3.38015	SlogP: 1.92792	Reactive groups: 0

Topological Properties
Globularity: 0.0407269	Sterimol/B1: 2.6462	Sterimol/B2: 3.55485	Sterimol/B3: 5.52465
Sterimol/B4: 6.3769	Sterimol/L: 16.0854

Surface and Volume Properties
Accessible surface: 577.055	Positive charged surface: 396.182	Negative charged surface: 180.873	Volume: 307.5
Hydrophobic surface: 391.382	Hydrophilic surface: 185.673

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00410707
ASINEX-ZINC04945662