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MMsINC code: MMs01871102

Type: Neutral
Formula: C₁₄H₁₅N₃O₅

SMILES:

OC(=O)c1[nH]c2c(cc([N+](=O)[O-])cc2)c1CCNC(=O)CC

InChI:

InChI=1/C14H15N3O5/c1-2-12(18)15-6-5-9-10-7-8(17(21)22)3-4-11(10)16-13(9)14(19)20/h3-4,7,16H,2,5-6H2,1H3,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0325 kcal/mol

Physical Properties
Molecular Weight: 305.29 g/mol	logS: -3.00406	SlogP: 1.84297	Reactive groups: 0

Topological Properties
Globularity: 0.0535882	Sterimol/B1: 2.41316	Sterimol/B2: 4.045	Sterimol/B3: 4.99353
Sterimol/B4: 7.614	Sterimol/L: 15.2331

Surface and Volume Properties
Accessible surface: 532.432	Positive charged surface: 297.748	Negative charged surface: 230.592	Volume: 266.625
Hydrophobic surface: 265.754	Hydrophilic surface: 266.678

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01871103
IBS-ZINC03863642