MMsINC Database Search


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MMsINC code: MMs01188895

Type: Ionized
Formula: C₁₆H₁₄N₃O₄-

SMILES:

o1cccc1C(=O)NCCc1nc2cc(ccc2n1C)C(=O)[O-]

InChI:

InChI=1/C16H15N3O4/c1-19-12-5-4-10(16(21)22)9-11(12)18-14(19)6-7-17-15(20)13-3-2-8-23-13/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3528 kcal/mol

Physical Properties
Molecular Weight: 312.305 g/mol	logS: -3.48733	SlogP: 0.86147	Reactive groups: 0

Topological Properties
Globularity: 0.0183406	Sterimol/B1: 2.25009	Sterimol/B2: 2.765	Sterimol/B3: 3.06307
Sterimol/B4: 6.4916	Sterimol/L: 19.0467

Surface and Volume Properties
Accessible surface: 544.159	Positive charged surface: 304.502	Negative charged surface: 239.657	Volume: 285.375
Hydrophobic surface: 380.108	Hydrophilic surface: 164.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01188894
COMGENEX-ZINC06696959