MMsINC Database Search


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MMsINC code: MMs00837674

Type: Neutral
Formula: C₁₂H₁₇ClN₄O₂

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC(C)C

InChI:

InChI=1/C12H17ClN4O2/c1-7(2)5-6-17-8-9(14-11(17)13)15(3)12(19)16(4)10(8)18/h7H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.4522 kcal/mol

Physical Properties
Molecular Weight: 284.747 g/mol	logS: -3.58378	SlogP: 2.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0734668	Sterimol/B1: 2.47336	Sterimol/B2: 3.62861	Sterimol/B3: 4.08553
Sterimol/B4: 7.18731	Sterimol/L: 13.8644

Surface and Volume Properties
Accessible surface: 492.096	Positive charged surface: 334.932	Negative charged surface: 157.163	Volume: 258
Hydrophobic surface: 358.223	Hydrophilic surface: 133.873

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.