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MMsINC code: MMs00784845

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1

InChI:

InChI=1/C11H14N4O3/c12-11(16)8-1-2-9(10(7-8)15(17)18)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.493 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -2.27042	SlogP: 0.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0999479	Sterimol/B1: 2.43964	Sterimol/B2: 3.58433	Sterimol/B3: 3.60214
Sterimol/B4: 6.6143	Sterimol/L: 13.4788

Surface and Volume Properties
Accessible surface: 432.559	Positive charged surface: 284.502	Negative charged surface: 148.057	Volume: 221.5
Hydrophobic surface: 225.07	Hydrophilic surface: 207.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00784846
CHEMBRIDGE-ZINC04755346