MMsINC Database Search


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MMsINC code: MMs00095172

Type: Neutral
Formula: C₁₆H₁₂ClN₅O

SMILES:

Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C16H12ClN5O/c17-13-6-2-1-5-12(13)14-8-15(21-20-14)16(23)22-19-10-11-4-3-7-18-9-11/h1-10H,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3031 kcal/mol

Physical Properties
Molecular Weight: 325.759 g/mol	logS: -3.99844	SlogP: 2.889	Reactive groups: 0

Topological Properties
Globularity: 1.74234e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10355	Sterimol/B3: 2.50102
Sterimol/B4: 6.29546	Sterimol/L: 20.015

Surface and Volume Properties
Accessible surface: 568.925	Positive charged surface: 319.196	Negative charged surface: 249.729	Volume: 294.125
Hydrophobic surface: 423.581	Hydrophilic surface: 145.344

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.