MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00784846

Type: Ionized
Formula: C₁₁H₁₅N₄O₃+

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2989 kcal/mol

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

Topological Properties
Globularity: 0.0836245	Sterimol/B1: 2.62174	Sterimol/B2: 3.42942	Sterimol/B3: 3.48153
Sterimol/B4: 6.12302	Sterimol/L: 13.7895

Surface and Volume Properties
Accessible surface: 444.698	Positive charged surface: 303.927	Negative charged surface: 140.771	Volume: 228
Hydrophobic surface: 208.299	Hydrophilic surface: 236.399

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:

MMs00784845
CHEMBRIDGE-ZINC04755346