MMsINC Database Search


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MMsINC code: MMs02125723

Type: Neutral
Formula: C₉H₈Cl₂IN₃

SMILES:

Ic1cc(Cl)c(N=C2NCCN2)c(Cl)c1

InChI:

InChI=1/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.406 kcal/mol

Physical Properties
Molecular Weight: 355.994 g/mol	logS: -4.1319	SlogP: 2.7783	Reactive groups: 0

Topological Properties
Globularity: 0.129164	Sterimol/B1: 3.39526	Sterimol/B2: 3.50514	Sterimol/B3: 3.55944
Sterimol/B4: 5.95731	Sterimol/L: 13.4309

Surface and Volume Properties
Accessible surface: 453.183	Positive charged surface: 196.062	Negative charged surface: 257.121	Volume: 222.75
Hydrophobic surface: 373.518	Hydrophilic surface: 79.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.