MMsINC Database Search


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MMsINC code: MMs02269558

Type: Ionized
Formula: C₁₁H₁₅N₄O₆+

SMILES:

O=C([O-])C([NH3+])CCC([NH3+])c1ccc([N+](=O)[O-])cc1[N+](=O)[
O-]

InChI:

InChI=1/C11H14N4O6/c12-8(3-4-9(13)11(16)17)7-2-1-6(14(18)19)5-10(7)15(20)21/h1-2,5,8-9H,3-4,12-13H2,(H,16,17)/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.593 kcal/mol

Physical Properties
Molecular Weight: 299.263 g/mol	logS: -2.93267	SlogP: -1.9779	Reactive groups: 0

Topological Properties
Globularity: 0.143586	Sterimol/B1: 2.47698	Sterimol/B2: 3.80181	Sterimol/B3: 3.99769
Sterimol/B4: 6.58234	Sterimol/L: 15.2867

Surface and Volume Properties
Accessible surface: 497.305	Positive charged surface: 246.583	Negative charged surface: 250.722	Volume: 248.25
Hydrophobic surface: 150.314	Hydrophilic surface: 346.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02269557
NCID-ZINC01621700