MMsINC Database Search


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MMsINC code: MMs01744921

Type: Neutral
Formula: C₁₂H₁₁ClN₆

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2NN

InChI:

InChI=1/C12H11ClN6/c13-9-3-1-8(2-4-9)6-19-12-10(5-17-19)11(18-14)15-7-16-12/h1-5,7H,6,14H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1293 kcal/mol

Physical Properties
Molecular Weight: 274.715 g/mol	logS: -3.74323	SlogP: 2.08	Reactive groups: 0

Topological Properties
Globularity: 0.113714	Sterimol/B1: 3.02844	Sterimol/B2: 3.81632	Sterimol/B3: 4.59584
Sterimol/B4: 5.79339	Sterimol/L: 14.7657

Surface and Volume Properties
Accessible surface: 481.325	Positive charged surface: 298.009	Negative charged surface: 178.207	Volume: 241.75
Hydrophobic surface: 309.207	Hydrophilic surface: 172.118

Pharmacophoric Properties
Hydrogen bond donors: 2	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.