MMsINC Database Search


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MMsINC code: MMs03843123

Type: Neutral
Formula: C₁₂H₁₆ClN₅

SMILES:

Clc1ccccc1CNc1nnnn1CCCC

InChI:

InChI=1/C12H16ClN5/c1-2-3-8-18-12(15-16-17-18)14-9-10-6-4-5-7-11(10)13/h4-7H,2-3,8-9H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0783 kcal/mol

Physical Properties
Molecular Weight: 265.748 g/mol	logS: -3.17406	SlogP: 3.2715	Reactive groups: 0

Topological Properties
Globularity: 0.0945065	Sterimol/B1: 2.32367	Sterimol/B2: 3.60209	Sterimol/B3: 3.99964
Sterimol/B4: 8.02223	Sterimol/L: 13.1407

Surface and Volume Properties
Accessible surface: 501.675	Positive charged surface: 268.345	Negative charged surface: 199.707	Volume: 253.5
Hydrophobic surface: 414.527	Hydrophilic surface: 87.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.