MMsINC Database Search


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MMsINC code: MMs02171869

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₅

SMILES:

Clc1ccc(N\C=C/c2nnnn2-c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H11Cl2N5/c16-11-1-5-13(6-2-11)18-10-9-15-19-20-21-22(15)14-7-3-12(17)4-8-14/h1-10,18H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3361 kcal/mol

Physical Properties
Molecular Weight: 332.194 g/mol	logS: -4.19066	SlogP: 4.0519	Reactive groups: 0

Topological Properties
Globularity: 0.0158081	Sterimol/B1: 2.76927	Sterimol/B2: 2.8364	Sterimol/B3: 3.69882
Sterimol/B4: 5.17022	Sterimol/L: 18.6706

Surface and Volume Properties
Accessible surface: 546.602	Positive charged surface: 180.461	Negative charged surface: 332.962	Volume: 287
Hydrophobic surface: 509.57	Hydrophilic surface: 37.032

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.