MMsINC Database Search


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MMsINC code: MMs00708321

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H14ClN3O3/c18-13-4-5-16-15(9-13)12(10-20-16)6-7-19-17(22)11-2-1-3-14(8-11)21(23)24/h1-5,8-10,20H,6-7H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4192 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -5.1748	SlogP: 3.70197	Reactive groups: 0

Topological Properties
Globularity: 0.0628655	Sterimol/B1: 2.44751	Sterimol/B2: 3.92822	Sterimol/B3: 5.71305
Sterimol/B4: 6.33995	Sterimol/L: 18.1225

Surface and Volume Properties
Accessible surface: 580.068	Positive charged surface: 255.776	Negative charged surface: 319.294	Volume: 301
Hydrophobic surface: 410.113	Hydrophilic surface: 169.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.