MMsINC Database Search


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MMsINC code: MMs01450482

Type: Neutral
Formula: C₁₂H₈ClN₅

SMILES:

Clc1cc(-n2nc(CC#N)c(C#N)c2N)ccc1

InChI:

InChI=1/C12H8ClN5/c13-8-2-1-3-9(6-8)18-12(16)10(7-15)11(17-18)4-5-14/h1-3,6H,4,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4744 kcal/mol

Physical Properties
Molecular Weight: 257.684 g/mol	logS: -3.22147	SlogP: 2.04564	Reactive groups: 0

Topological Properties
Globularity: 0.0682604	Sterimol/B1: 2.17843	Sterimol/B2: 2.37469	Sterimol/B3: 4.79174
Sterimol/B4: 6.01634	Sterimol/L: 12.9299

Surface and Volume Properties
Accessible surface: 469.679	Positive charged surface: 202.612	Negative charged surface: 267.066	Volume: 231.625
Hydrophobic surface: 261.56	Hydrophilic surface: 208.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.