MMsINC Database Search


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MMsINC code: MMs03914592

Type: Neutral
Formula: C₁₃H₁₅N₃O₈

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C13H15N3O8/c1-3-24-13(19)9(14-7(2)17)4-8-5-10(15(20)21)12(18)11(6-8)16(22)23/h5-6,9,18H,3-4H2,1-2H3,(H,14,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.587 kcal/mol

Physical Properties
Molecular Weight: 341.276 g/mol	logS: -3.55373	SlogP: 0.81887	Reactive groups: 0

Topological Properties
Globularity: 0.0504498	Sterimol/B1: 2.97164	Sterimol/B2: 3.15807	Sterimol/B3: 4.27302
Sterimol/B4: 7.76902	Sterimol/L: 15.374

Surface and Volume Properties
Accessible surface: 546.768	Positive charged surface: 290.444	Negative charged surface: 256.324	Volume: 279.125
Hydrophobic surface: 279.624	Hydrophilic surface: 267.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.