MMsINC Database Search


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MMsINC code: MMs02409480

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃

SMILES:

ClCCN(CCCl)c1ccc(cc1)\C=C/c1ncncc1

InChI:

InChI=1/C16H17Cl2N3/c17-8-11-21(12-9-18)16-5-2-14(3-6-16)1-4-15-7-10-19-13-20-15/h1-7,10,13H,8-9,11-12H2/b4-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.534 kcal/mol

Physical Properties
Molecular Weight: 322.239 g/mol	logS: -4.14591	SlogP: 3.931	Reactive groups: 1

Topological Properties
Globularity: 0.160294	Sterimol/B1: 2.94824	Sterimol/B2: 4.74542	Sterimol/B3: 5.58294
Sterimol/B4: 5.63497	Sterimol/L: 14.0726

Surface and Volume Properties
Accessible surface: 543.177	Positive charged surface: 300.528	Negative charged surface: 242.649	Volume: 301
Hydrophobic surface: 347.188	Hydrophilic surface: 195.989

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.