MMsINC Database Search


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MMsINC code: MMs02298360

Type: Neutral
Formula: C₁₂H₁₇Cl₂N₅O₂

SMILES:

ClCCN(CCCl)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C12H17Cl2N5O2/c1-16-8-9(17(2)12(21)18(3)10(8)20)15-11(16)19(6-4-13)7-5-14/h4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4161 kcal/mol

Physical Properties
Molecular Weight: 334.207 g/mol	logS: -2.74804	SlogP: 1.7051	Reactive groups: 1

Topological Properties
Globularity: 0.123321	Sterimol/B1: 2.07782	Sterimol/B2: 3.06782	Sterimol/B3: 6.12524
Sterimol/B4: 7.61146	Sterimol/L: 14.3673

Surface and Volume Properties
Accessible surface: 539.361	Positive charged surface: 345.932	Negative charged surface: 193.429	Volume: 285
Hydrophobic surface: 301.567	Hydrophilic surface: 237.794

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.