MMsINC Database Search


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MMsINC code: MMs00089580

Type: Neutral
Formula: C₁₃H₁₃N₃O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OC)=O

InChI:

InChI=1/C13H13N3O6/c1-6-10(12(18)22-2)11(15-13(19)14-6)7-3-4-9(17)8(5-7)16(20)21/h3-5,11,17H,1-2H3,(H2,14,15,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4176 kcal/mol

Physical Properties
Molecular Weight: 307.262 g/mol	logS: -2.94584	SlogP: 1.1968	Reactive groups: 0

Topological Properties
Globularity: 0.158418	Sterimol/B1: 2.6716	Sterimol/B2: 4.52671	Sterimol/B3: 4.72182
Sterimol/B4: 5.90462	Sterimol/L: 12.7906

Surface and Volume Properties
Accessible surface: 481.884	Positive charged surface: 284.542	Negative charged surface: 197.342	Volume: 255.5
Hydrophobic surface: 252.704	Hydrophilic surface: 229.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.