MMsINC Database Search


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MMsINC code: MMs00790768

Type: Ionized
Formula: C₁₂H₁₈N₃O₃+

SMILES:

O=C(NCC[NH+](C)C)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H17N3O3/c1-9-8-10(4-5-11(9)15(17)18)12(16)13-6-7-14(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3018 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -2.35521	SlogP: -0.22248	Reactive groups: 0

Topological Properties
Globularity: 0.0462295	Sterimol/B1: 2.40742	Sterimol/B2: 3.22812	Sterimol/B3: 3.69332
Sterimol/B4: 6.05036	Sterimol/L: 15.9596

Surface and Volume Properties
Accessible surface: 496.912	Positive charged surface: 336.808	Negative charged surface: 160.103	Volume: 246.875
Hydrophobic surface: 321.439	Hydrophilic surface: 175.473

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

search links for this molecule:

Parent related molecule:

MMs00790767
CHEMBRIDGE-ZINC04818397