MMsINC Database Search


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MMsINC code: MMs02671763

Type: Neutral
Formula: C₁₄H₉Cl₂N₃O₂

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2[nH]c3c(n2)cccc3)c1O

InChI:

InChI=1/C14H9Cl2N3O2/c15-7-5-8(12(20)9(16)6-7)13(21)19-14-17-10-3-1-2-4-11(10)18-14/h1-6,20H,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4538 kcal/mol

Physical Properties
Molecular Weight: 322.151 g/mol	logS: -5.48294	SlogP: 3.8276	Reactive groups: 0

Topological Properties
Globularity: 0.00134305	Sterimol/B1: 2.16052	Sterimol/B2: 2.1673	Sterimol/B3: 3.44228
Sterimol/B4: 5.96657	Sterimol/L: 16.1042

Surface and Volume Properties
Accessible surface: 517.36	Positive charged surface: 221.618	Negative charged surface: 295.742	Volume: 262.5
Hydrophobic surface: 388.163	Hydrophilic surface: 129.197

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.