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MMsINC code: MMs01804493

Type: Ionized
Formula: C₂₁H₁₇N₄O₄-

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(=O)[O-])cccc3)C(C)C

InChI:

InChI=1/C21H18N4O4/c1-11(2)29-21(28)16-17-19(24-15-6-4-3-5-14(15)23-17)25(18(16)22)13-9-7-12(8-10-13)20(26)27/h3-11H,22H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.214 kcal/mol

Physical Properties
Molecular Weight: 389.391 g/mol	logS: -5.66841	SlogP: 2.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0432874	Sterimol/B1: 2.50545	Sterimol/B2: 4.1966	Sterimol/B3: 5.98842
Sterimol/B4: 9.58264	Sterimol/L: 15.7353

Surface and Volume Properties
Accessible surface: 641.034	Positive charged surface: 346.973	Negative charged surface: 294.06	Volume: 353.5
Hydrophobic surface: 418.093	Hydrophilic surface: 222.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01804492
IBS-ZINC02212640