MMsINC Database Search


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MMsINC code: MMs02819193

Type: Neutral
Formula: C₁₈H₁₁Cl₂N₅

SMILES:

Clc1ccc(cc1)-c1nc2c(nc1-c1ccc(Cl)cc1)ncnc2N

InChI:

InChI=1/C18H11Cl2N5/c19-12-5-1-10(2-6-12)14-15(11-3-7-13(20)8-4-11)25-18-16(24-14)17(21)22-9-23-18/h1-9H,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.82 kcal/mol

Physical Properties
Molecular Weight: 368.227 g/mol	logS: -7.11508	SlogP: 4.6428	Reactive groups: 0

Topological Properties
Globularity: 0.0618658	Sterimol/B1: 2.63425	Sterimol/B2: 3.7238	Sterimol/B3: 3.75059
Sterimol/B4: 7.95766	Sterimol/L: 14.5246

Surface and Volume Properties
Accessible surface: 563.792	Positive charged surface: 277.708	Negative charged surface: 281.852	Volume: 312.125
Hydrophobic surface: 385.115	Hydrophilic surface: 178.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.