MMsINC Database Search


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

MMsINC code: MMs02632787

Type: Neutral
Formula: C₁₁H₈N₄O₃

SMILES:

O=C(N(CC#N)CC#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H8N4O3/c12-5-7-14(8-6-13)11(16)9-1-3-10(4-2-9)15(17)18/h1-4H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4078 kcal/mol

Physical Properties
Molecular Weight: 244.21 g/mol	logS: -2.96999	SlogP: 1.08417	Reactive groups: 0

Topological Properties
Globularity: 0.0670374	Sterimol/B1: 2.51453	Sterimol/B2: 3.11121	Sterimol/B3: 3.44085
Sterimol/B4: 6.87833	Sterimol/L: 13.1657

Surface and Volume Properties
Accessible surface: 434.153	Positive charged surface: 182.944	Negative charged surface: 251.209	Volume: 212.625
Hydrophobic surface: 164.434	Hydrophilic surface: 269.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.