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MMsINC code: MMs00784769

Type: Ionized
Formula: C₁₁H₁₅N₄O₃+

SMILES:

O=C(N)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0993 kcal/mol

Physical Properties
Molecular Weight: 251.266 g/mol	logS: -2.24603	SlogP: -0.9229	Reactive groups: 0

Topological Properties
Globularity: 0.136889	Sterimol/B1: 2.46452	Sterimol/B2: 3.52003	Sterimol/B3: 3.71555
Sterimol/B4: 6.87309	Sterimol/L: 13.0476

Surface and Volume Properties
Accessible surface: 443.817	Positive charged surface: 303.64	Negative charged surface: 140.177	Volume: 227.625
Hydrophobic surface: 212.906	Hydrophilic surface: 230.911

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:

MMs00784768
CHEMBRIDGE-ZINC04755259