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NCID-ZINC01610321

MMsINC code: MMs02261153

Type: Ionized
Formula: C₂₁H₁₆N₃O₄-

SMILES:

O=C(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17N3O4/c25-19(15-11-23-17-8-4-2-6-14(15)17)20(26)24-18(21(27)28)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,18,22-23H,9H2,(H,24,26)(H,27,28)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7004 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.376 g/mol	logS: -4.52782	SlogP: 1.30927	Reactive groups: 0

Topological Properties
Globularity: 0.0714451	Sterimol/B1: 3.72239	Sterimol/B2: 3.88642	Sterimol/B3: 4.47439
Sterimol/B4: 5.69154	Sterimol/L: 19.3331

Surface and Volume Properties
Accessible surface: 617.499	Positive charged surface: 309.5	Negative charged surface: 298.849	Volume: 343.25
Hydrophobic surface: 396.916	Hydrophilic surface: 220.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02261152
NCID-ZINC01610321