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NCID-ZINC05502109

MMsINC code: MMs02468918

Type: Ionized
Formula: C₁₈H₁₈N₃O₄-

SMILES:

O(C(=O)C12N(CC(=N)C1C(=O)[O-])CCc1c2[nH]c2c1cccc2)CC

InChI:

InChI=1/C18H19N3O4/c1-2-25-17(24)18-14(16(22)23)12(19)9-21(18)8-7-11-10-5-3-4-6-13(10)20-15(11)18/h3-6,14,19-20H,2,7-9H2,1H3,(H,22,23)/p-1/b19-12-/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4573 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -3.31212	SlogP: 0.49534	Reactive groups: 0

Topological Properties
Globularity: 0.215772	Sterimol/B1: 2.5682	Sterimol/B2: 2.91088	Sterimol/B3: 5.8097
Sterimol/B4: 7.69116	Sterimol/L: 14.5367

Surface and Volume Properties
Accessible surface: 543.571	Positive charged surface: 330.811	Negative charged surface: 207.451	Volume: 308.25
Hydrophobic surface: 379.685	Hydrophilic surface: 163.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02468916
NCID-ZINC05502109