MMsINC Database Search


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MMsINC code: MMs02395468

Type: Neutral
Formula: C₁₅H₁₆Cl₃N₅

SMILES:

ClC=1N=CN\C(=N\N=C/c2ccc(N(CCCl)CCCl)cc2)\C=1

InChI:

InChI=1/C15H16Cl3N5/c16-5-7-23(8-6-17)13-3-1-12(2-4-13)10-21-22-15-9-14(18)19-11-20-15/h1-4,9-11H,5-8H2,(H,19,20,22)/b21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.439 kcal/mol

Physical Properties
Molecular Weight: 372.687 g/mol	logS: -5.2428	SlogP: 3.5236	Reactive groups: 1

Topological Properties
Globularity: 0.0426783	Sterimol/B1: 3.06374	Sterimol/B2: 3.69362	Sterimol/B3: 4.65376
Sterimol/B4: 6.62275	Sterimol/L: 18.3895

Surface and Volume Properties
Accessible surface: 612.617	Positive charged surface: 302.981	Negative charged surface: 309.636	Volume: 323.625
Hydrophobic surface: 335.799	Hydrophilic surface: 276.818

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.