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NCID-ZINC01702212

MMsINC code: MMs02331586

Type: Ionized
Formula: C₁₉H₁₈N₅O₄-

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)Cc1nnn[n-]1

InChI:

InChI=1/C19H19N5O4/c25-18(27-12-14-7-3-1-4-8-14)16(11-17-21-23-24-22-17)20-19(26)28-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,20,21,22,23,24,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5395 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.384 g/mol	logS: -3.42006	SlogP: 1.94247	Reactive groups: 0

Topological Properties
Globularity: 0.0712706	Sterimol/B1: 2.8459	Sterimol/B2: 2.94073	Sterimol/B3: 5.04465
Sterimol/B4: 9.24722	Sterimol/L: 19.2468

Surface and Volume Properties
Accessible surface: 683.643	Positive charged surface: 342.981	Negative charged surface: 340.662	Volume: 351.375
Hydrophobic surface: 485.296	Hydrophilic surface: 198.347

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

MMs02331585
NCID-ZINC01702212