MMsINC Database Search


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MMsINC code: MMs02166364

Type: Neutral
Formula: C₁₃H₁₁ClN₆

SMILES:

Clc1ccc(cc1)\C=N\Nc1ncnc2n(ncc12)C

InChI:

InChI=1/C13H11ClN6/c1-20-13-11(7-18-20)12(15-8-16-13)19-17-6-9-2-4-10(14)5-3-9/h2-8H,1H3,(H,15,16,19)/b17-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9071 kcal/mol

Physical Properties
Molecular Weight: 286.726 g/mol	logS: -3.89655	SlogP: 2.8219	Reactive groups: 0

Topological Properties
Globularity: 0.0027347	Sterimol/B1: 2.0991	Sterimol/B2: 2.51306	Sterimol/B3: 4.35937
Sterimol/B4: 4.55507	Sterimol/L: 18.0138

Surface and Volume Properties
Accessible surface: 523.245	Positive charged surface: 331.93	Negative charged surface: 185.755	Volume: 256.5
Hydrophobic surface: 398.504	Hydrophilic surface: 124.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.