MMsINC Database Search


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MMsINC code: MMs00044804

Type: Neutral
Formula: C₁₃H₁₈ClN₅O₂

SMILES:

ClC(CN1CCCn2c3c(nc12)N(C)C(=O)N(C)C3=O)C

InChI:

InChI=1/C13H18ClN5O2/c1-8(14)7-18-5-4-6-19-9-10(15-12(18)19)16(2)13(21)17(3)11(9)20/h8H,4-7H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0692 kcal/mol

Physical Properties
Molecular Weight: 311.773 g/mol	logS: -2.66058	SlogP: 2.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0551861	Sterimol/B1: 2.51081	Sterimol/B2: 2.74143	Sterimol/B3: 4.47274
Sterimol/B4: 8.15632	Sterimol/L: 13.4519

Surface and Volume Properties
Accessible surface: 518.452	Positive charged surface: 380.55	Negative charged surface: 137.902	Volume: 276.875
Hydrophobic surface: 337.57	Hydrophilic surface: 180.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.