MMsINC Database Search


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MMsINC code: MMs02818071

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅

SMILES:

ClCCN(CCCl)c1ncnc2n(cnc12)-c1cc(ccc1)C

InChI:

InChI=1/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.192 kcal/mol

Physical Properties
Molecular Weight: 350.253 g/mol	logS: -5.43296	SlogP: 3.40792	Reactive groups: 1

Topological Properties
Globularity: 0.0784756	Sterimol/B1: 2.42055	Sterimol/B2: 4.732	Sterimol/B3: 5.2268
Sterimol/B4: 5.83852	Sterimol/L: 16.4494

Surface and Volume Properties
Accessible surface: 594.429	Positive charged surface: 340.117	Negative charged surface: 254.312	Volume: 316.625
Hydrophobic surface: 386.964	Hydrophilic surface: 207.465

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.