MMsINC Database Search


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MMsINC code: MMs02647260

Type: Neutral
Formula: C₁₅H₁₁ClN₄O

SMILES:

Clc1ccccc1C(=O)N\N=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11ClN4O/c16-11-6-2-1-5-10(11)15(21)20-17-9-14-18-12-7-3-4-8-13(12)19-14/h1-9H,(H,18,19)(H,20,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6604 kcal/mol

Physical Properties
Molecular Weight: 298.733 g/mol	logS: -4.52396	SlogP: 2.9802	Reactive groups: 0

Topological Properties
Globularity: 5.68693e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09982	Sterimol/B3: 2.51886
Sterimol/B4: 6.37299	Sterimol/L: 18.3203

Surface and Volume Properties
Accessible surface: 535.417	Positive charged surface: 273.887	Negative charged surface: 261.53	Volume: 268.75
Hydrophobic surface: 417.278	Hydrophilic surface: 118.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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.