MMsINC Database Search


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MMsINC code: MMs00062710

Type: Neutral
Formula: C₁₃H₁₈ClN₅O₂

SMILES:

ClCCn1c2c(nc1N1CCCCC1)N(C)C(=O)NC2=O

InChI:

InChI=1/C13H18ClN5O2/c1-17-10-9(11(20)16-13(17)21)19(8-5-14)12(15-10)18-6-3-2-4-7-18/h2-8H2,1H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2824 kcal/mol

Physical Properties
Molecular Weight: 311.773 g/mol	logS: -2.8429	SlogP: 1.6782	Reactive groups: 1

Topological Properties
Globularity: 0.116749	Sterimol/B1: 1.969	Sterimol/B2: 3.25911	Sterimol/B3: 4.02474
Sterimol/B4: 9.85836	Sterimol/L: 13.7798

Surface and Volume Properties
Accessible surface: 519.941	Positive charged surface: 361.015	Negative charged surface: 158.926	Volume: 278
Hydrophobic surface: 308.816	Hydrophilic surface: 211.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.