MMsINC Database Search


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MMsINC code: MMs01752214

Type: Neutral
Formula: C₁₂H₇ClN₆

SMILES:

Clc1ccc(-n2ncc3-c4n(C=Nc23)cnn4)cc1

InChI:

InChI=1/C12H7ClN6/c13-8-1-3-9(4-2-8)19-11-10(5-16-19)12-17-15-7-18(12)6-14-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0741 kcal/mol

Physical Properties
Molecular Weight: 270.683 g/mol	logS: -4.31923	SlogP: 2.3057	Reactive groups: 0

Topological Properties
Globularity: 0.0211737	Sterimol/B1: 2.17403	Sterimol/B2: 3.09004	Sterimol/B3: 3.61738
Sterimol/B4: 5.22723	Sterimol/L: 14.9898

Surface and Volume Properties
Accessible surface: 450.986	Positive charged surface: 230.643	Negative charged surface: 220.342	Volume: 226.875
Hydrophobic surface: 355.903	Hydrophilic surface: 95.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.