MMsINC Database Search


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MMsINC code: MMs03388046

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₄

SMILES:

Clc1ccc(cc1)-c1nnc(c2nn(cc12)-c1ccc(Cl)cc1)C

InChI:

InChI=1/C18H12Cl2N4/c1-11-17-16(10-24(23-17)15-8-6-14(20)7-9-15)18(22-21-11)12-2-4-13(19)5-3-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.969 kcal/mol

Physical Properties
Molecular Weight: 355.228 g/mol	logS: -6.2973	SlogP: 5.09772	Reactive groups: 0

Topological Properties
Globularity: 0.0216887	Sterimol/B1: 2.26392	Sterimol/B2: 2.65865	Sterimol/B3: 2.86442
Sterimol/B4: 10.3312	Sterimol/L: 16.2976

Surface and Volume Properties
Accessible surface: 582.743	Positive charged surface: 223.212	Negative charged surface: 349.227	Volume: 309.75
Hydrophobic surface: 515.896	Hydrophilic surface: 66.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.