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PUBCHEM-ZINC05854259

MMsINC code: MMs03418685

Type: Ionized
Formula: C₂₁H₁₈N₅O₃-

SMILES:

O(C)c1ccc(-n2c3ncnc(NC(Cc4ccccc4)C(=O)[O-])c3nc2)cc1

InChI:

InChI=1/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.487 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.407 g/mol	logS: -5.43357	SlogP: 1.59717	Reactive groups: 0

Topological Properties
Globularity: 0.0551615	Sterimol/B1: 3.13206	Sterimol/B2: 4.3932	Sterimol/B3: 4.52981
Sterimol/B4: 6.97796	Sterimol/L: 18.0056

Surface and Volume Properties
Accessible surface: 636.639	Positive charged surface: 401.834	Negative charged surface: 234.806	Volume: 363.375
Hydrophobic surface: 482.199	Hydrophilic surface: 154.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03418684
PUBCHEM-ZINC05854259