MMsINC Database Search


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MMsINC code: MMs01692036

Type: Neutral
Formula: C₁₃H₁₆ClN₃

SMILES:

Clc1ccc(cc1)CNCCCn1ccnc1

InChI:

InChI=1/C13H16ClN3/c14-13-4-2-12(3-5-13)10-15-6-1-8-17-9-7-16-11-17/h2-5,7,9,11,15H,1,6,8,10H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5363 kcal/mol

Physical Properties
Molecular Weight: 249.745 g/mol	logS: -2.35401	SlogP: 3.2492	Reactive groups: 0

Topological Properties
Globularity: 0.0744698	Sterimol/B1: 2.47257	Sterimol/B2: 3.60755	Sterimol/B3: 3.83131
Sterimol/B4: 5.00081	Sterimol/L: 16.9477

Surface and Volume Properties
Accessible surface: 511.956	Positive charged surface: 331.781	Negative charged surface: 180.175	Volume: 249.25
Hydrophobic surface: 453.962	Hydrophilic surface: 57.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01692038
ENAMINE-ZINC06651205