MMsINC Database Search


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MMsINC code: MMs00181658

Type: Neutral
Formula: C₁₉H₁₀ClN₃O₅

SMILES:

Clc1ccc(nc1)N1C(=O)c2c(ccc(Oc3cc([N+](=O)[O-])ccc3)c2)C1=O

InChI:

InChI=1/C19H10ClN3O5/c20-11-4-7-17(21-10-11)22-18(24)15-6-5-14(9-16(15)19(22)25)28-13-3-1-2-12(8-13)23(26)27/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.887 kcal/mol

Physical Properties
Molecular Weight: 395.758 g/mol	logS: -6.11894	SlogP: 4.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0780537	Sterimol/B1: 2.85141	Sterimol/B2: 4.19749	Sterimol/B3: 4.99049
Sterimol/B4: 4.99368	Sterimol/L: 18.9015

Surface and Volume Properties
Accessible surface: 596.814	Positive charged surface: 258.418	Negative charged surface: 338.396	Volume: 323.5
Hydrophobic surface: 427.929	Hydrophilic surface: 168.885

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

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Ions/Tautomers related molecules: no related molecules available.