MMsINC Database Search


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MMsINC code: MMs03922760

Type: Ionized
Formula: C₁₂H₂₀N₄O₃+2

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C12H18N4O3/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19/h4-7,11H,1-3,8,13-14H2,(H,15,17)/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1878 kcal/mol

Physical Properties
Molecular Weight: 268.317 g/mol	logS: -2.31645	SlogP: -0.444	Reactive groups: 0

Topological Properties
Globularity: 0.0434756	Sterimol/B1: 2.40319	Sterimol/B2: 3.66123	Sterimol/B3: 4.2348
Sterimol/B4: 4.93515	Sterimol/L: 17.3578

Surface and Volume Properties
Accessible surface: 531.834	Positive charged surface: 361.148	Negative charged surface: 170.686	Volume: 258
Hydrophobic surface: 272.66	Hydrophilic surface: 259.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03922759
SIAL-ZINC04556755