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MMsINC code: MMs00548648

Type: Neutral
Formula: C₁₃H₁₆ClN₃

SMILES:

ClCC(NCc1ccccc1)Cc1[nH]cnc1

InChI:

InChI=1/C13H16ClN3/c14-7-12(6-13-9-15-10-17-13)16-8-11-4-2-1-3-5-11/h1-5,9-10,12,16H,6-8H2,(H,15,17)/t12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8134 kcal/mol

Physical Properties
Molecular Weight: 249.745 g/mol	logS: -2.47717	SlogP: 2.61577	Reactive groups: 1

Topological Properties
Globularity: 0.0760184	Sterimol/B1: 2.92393	Sterimol/B2: 3.33696	Sterimol/B3: 3.56868
Sterimol/B4: 6.83882	Sterimol/L: 12.7337

Surface and Volume Properties
Accessible surface: 461.839	Positive charged surface: 292.518	Negative charged surface: 169.321	Volume: 246.875
Hydrophobic surface: 338.93	Hydrophilic surface: 122.909

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00548650
CHEMBLOCK-ZINC04354388