MMsINC Database Search


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MMsINC code: MMs00119511

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃

SMILES:

Clc1ccccc1\N=C\c1oc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H11ClN2O3/c18-15-6-1-2-7-16(15)19-11-14-8-9-17(23-14)12-4-3-5-13(10-12)20(21)22/h1-11H/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9604 kcal/mol

Physical Properties
Molecular Weight: 326.739 g/mol	logS: -6.98089	SlogP: 5.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0241122	Sterimol/B1: 2.17725	Sterimol/B2: 4.93001	Sterimol/B3: 4.95177
Sterimol/B4: 5.60595	Sterimol/L: 16.8303

Surface and Volume Properties
Accessible surface: 566.358	Positive charged surface: 242.085	Negative charged surface: 324.273	Volume: 285.875
Hydrophobic surface: 465.288	Hydrophilic surface: 101.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.