MMsINC Database Search


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

MMsINC code: MMs00784768

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])ccc1N1CCNCC1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.695 kcal/mol

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

Topological Properties
Globularity: 0.119866	Sterimol/B1: 2.51787	Sterimol/B2: 3.57706	Sterimol/B3: 3.60142
Sterimol/B4: 7.2873	Sterimol/L: 13.2222

Surface and Volume Properties
Accessible surface: 434.854	Positive charged surface: 284.611	Negative charged surface: 150.243	Volume: 222.125
Hydrophobic surface: 227.658	Hydrophilic surface: 207.196

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00784769
CHEMBRIDGE-ZINC04755259