MMsINC Database Search


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MMsINC code: MMs02101314

Type: Neutral
Formula: C₁₂H₁₆ClN₅

SMILES:

Clc1ccccc1-n1nc(nc1N(C)C)N(C)C

InChI:

InChI=1/C12H16ClN5/c1-16(2)11-14-12(17(3)4)18(15-11)10-8-6-5-7-9(10)13/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4388 kcal/mol

Physical Properties
Molecular Weight: 265.748 g/mol	logS: -3.49384	SlogP: 2.0527	Reactive groups: 0

Topological Properties
Globularity: 0.0996137	Sterimol/B1: 3.23113	Sterimol/B2: 3.84086	Sterimol/B3: 4.70147
Sterimol/B4: 5.50017	Sterimol/L: 13.4721

Surface and Volume Properties
Accessible surface: 493.071	Positive charged surface: 365.8	Negative charged surface: 127.272	Volume: 254.875
Hydrophobic surface: 473.087	Hydrophilic surface: 19.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.