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MMsINC code: MMs02891833

Type: Neutral
Formula: C₁₆H₂₁Cl₂N₅

SMILES:

Clc1cc(ccc1Cl)CN1N=NN(CCC2CCCCC2)C1=N

InChI:

InChI=1/C16H21Cl2N5/c17-14-7-6-13(10-15(14)18)11-23-16(19)22(20-21-23)9-8-12-4-2-1-3-5-12/h6-7,10,12,19H,1-5,8-9,11H2/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3411 kcal/mol

Physical Properties
Molecular Weight: 354.285 g/mol	logS: -6.24473	SlogP: 5.56477	Reactive groups: 0

Topological Properties
Globularity: 0.0485183	Sterimol/B1: 3.22316	Sterimol/B2: 3.23862	Sterimol/B3: 3.96073
Sterimol/B4: 6.48732	Sterimol/L: 17.9987

Surface and Volume Properties
Accessible surface: 598.41	Positive charged surface: 333.043	Negative charged surface: 265.367	Volume: 326.25
Hydrophobic surface: 544.88	Hydrophilic surface: 53.53

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.