MMsINC Database Search


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

MMsINC code: MMs00371458

Type: Neutral
Formula: C₁₉H₁₁ClN₄O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H11ClN4O4/c20-14-7-6-11(10-15(14)24(26)27)18(25)22-13-4-1-3-12(9-13)19-23-17-16(28-19)5-2-8-21-17/h1-10H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.767 kcal/mol

Physical Properties
Molecular Weight: 394.774 g/mol	logS: -8.64654	SlogP: 4.7037	Reactive groups: 0

Topological Properties
Globularity: 0.0153788	Sterimol/B1: 2.52118	Sterimol/B2: 2.69738	Sterimol/B3: 3.39199
Sterimol/B4: 9.33682	Sterimol/L: 19.0036

Surface and Volume Properties
Accessible surface: 617.021	Positive charged surface: 289.172	Negative charged surface: 327.849	Volume: 326.875
Hydrophobic surface: 445.108	Hydrophilic surface: 171.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.