MMsINC Database Search


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MMsINC code: MMs02256102

Type: Neutral
Formula: C₁₇H₁₅N₃O₆

SMILES:

OC(=O)CCNC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H15N3O6/c21-15(22)9-10-18-16(23)11-1-5-13(6-2-11)19-17(24)12-3-7-14(8-4-12)20(25)26/h1-8H,9-10H2,(H,18,23)(H,19,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6529 kcal/mol

Physical Properties
Molecular Weight: 357.322 g/mol	logS: -4.16899	SlogP: 2.0516	Reactive groups: 0

Topological Properties
Globularity: 0.00886685	Sterimol/B1: 2.097	Sterimol/B2: 2.49433	Sterimol/B3: 3.30017
Sterimol/B4: 5.3677	Sterimol/L: 22.4251

Surface and Volume Properties
Accessible surface: 605.945	Positive charged surface: 299.874	Negative charged surface: 306.071	Volume: 309.625
Hydrophobic surface: 349.756	Hydrophilic surface: 256.189

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02256103
NCID-ZINC01603434