MMsINC Database Search


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MMsINC code: MMs02818902

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₇

SMILES:

ClCCN(CCCl)c1ccc(cc1)-c1nc2c(nc1N)nc(nc2N)C

InChI:

InChI=1/C17H19Cl2N7/c1-10-22-16(21)14-17(23-10)25-15(20)13(24-14)11-2-4-12(5-3-11)26(8-6-18)9-7-19/h2-5H,6-9H2,1H3,(H4,20,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.249 kcal/mol

Physical Properties
Molecular Weight: 392.294 g/mol	logS: -4.73372	SlogP: 2.84362	Reactive groups: 1

Topological Properties
Globularity: 0.0643636	Sterimol/B1: 4.08668	Sterimol/B2: 4.52002	Sterimol/B3: 4.547
Sterimol/B4: 5.30197	Sterimol/L: 17.9341

Surface and Volume Properties
Accessible surface: 644.107	Positive charged surface: 371.149	Negative charged surface: 269.976	Volume: 345.125
Hydrophobic surface: 284.31	Hydrophilic surface: 359.797

Pharmacophoric Properties
Hydrogen bond donors: 2	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.