MMsINC Database Search


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MMsINC code: MMs01595086

Type: Ionized
Formula: C₁₃H₁₆N₃O₆-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H17N3O6/c1-3-5-14(6-4-2)12-10(15(19)20)7-9(13(17)18)8-11(12)16(21)22/h7-8H,3-6H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.937 kcal/mol

Physical Properties
Molecular Weight: 310.286 g/mol	logS: -4.18056	SlogP: 1.4929	Reactive groups: 0

Topological Properties
Globularity: 0.286732	Sterimol/B1: 2.24028	Sterimol/B2: 3.83806	Sterimol/B3: 5.93044
Sterimol/B4: 8.20007	Sterimol/L: 13.3986

Surface and Volume Properties
Accessible surface: 507.965	Positive charged surface: 239.144	Negative charged surface: 268.821	Volume: 273
Hydrophobic surface: 243.008	Hydrophilic surface: 264.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01595085
ENAMINE-ZINC05174137