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MMsINC code: MMs00786695

Type: Ionized
Formula: C₁₂H₁₈N₃O₃+

SMILES:

O=C(NCC[NH+](C)C)c1cccc([N+](=O)[O-])c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3994 kcal/mol

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

Topological Properties
Globularity: 0.0543154	Sterimol/B1: 2.07056	Sterimol/B2: 3.1647	Sterimol/B3: 3.48814
Sterimol/B4: 6.77354	Sterimol/L: 15.395

Surface and Volume Properties
Accessible surface: 492.368	Positive charged surface: 326.147	Negative charged surface: 166.221	Volume: 248.625
Hydrophobic surface: 320.869	Hydrophilic surface: 171.499

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:

MMs00786694
CHEMBRIDGE-ZINC04785017