MMsINC Database Search


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MMsINC code: MMs02582642

Type: Neutral
Formula: C₁₃H₁₀ClN₅O

SMILES:

ClC=1C(=O)NN=CC=1N\N=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H10ClN5O/c14-12-11(7-17-19-13(12)20)18-16-6-8-5-15-10-4-2-1-3-9(8)10/h1-7,15H,(H2,18,19,20)/b16-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.781 kcal/mol

Physical Properties
Molecular Weight: 287.71 g/mol	logS: -3.4358	SlogP: 1.7663	Reactive groups: 0

Topological Properties
Globularity: 0.0192131	Sterimol/B1: 2.097	Sterimol/B2: 3.41331	Sterimol/B3: 3.45773
Sterimol/B4: 4.99363	Sterimol/L: 15.5815

Surface and Volume Properties
Accessible surface: 478.585	Positive charged surface: 254.194	Negative charged surface: 219.292	Volume: 244.625
Hydrophobic surface: 280.957	Hydrophilic surface: 197.628

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