MMsINC Database Search


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MMsINC code: MMs02295547

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₆

SMILES:

ClCCN(CCCl)c1ccc(-n2c3ncnc(N)c3nc2)cc1

InChI:

InChI=1/C15H16Cl2N6/c16-5-7-22(8-6-17)11-1-3-12(4-2-11)23-10-21-13-14(18)19-9-20-15(13)23/h1-4,9-10H,5-8H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8563 kcal/mol

Physical Properties
Molecular Weight: 351.241 g/mol	logS: -4.67992	SlogP: 2.6817	Reactive groups: 1

Topological Properties
Globularity: 0.0369416	Sterimol/B1: 2.50692	Sterimol/B2: 3.47861	Sterimol/B3: 3.73934
Sterimol/B4: 7.35583	Sterimol/L: 16.658

Surface and Volume Properties
Accessible surface: 582.653	Positive charged surface: 341.669	Negative charged surface: 240.984	Volume: 309.875
Hydrophobic surface: 274.966	Hydrophilic surface: 307.687

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.