MMsINC Database Search


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MMsINC code: MMs00307639

Type: Neutral
Formula: C₁₂H₁₄ClN₅O

SMILES:

Clc1ccc(-n2nnnc2CN2CCOCC2)cc1

InChI:

InChI=1/C12H14ClN5O/c13-10-1-3-11(4-2-10)18-12(14-15-16-18)9-17-5-7-19-8-6-17/h1-4H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7459 kcal/mol

Physical Properties
Molecular Weight: 279.731 g/mol	logS: -1.78237	SlogP: 1.4143	Reactive groups: 0

Topological Properties
Globularity: 0.106167	Sterimol/B1: 3.4481	Sterimol/B2: 3.61087	Sterimol/B3: 4.83813
Sterimol/B4: 5.84008	Sterimol/L: 12.5855

Surface and Volume Properties
Accessible surface: 468.349	Positive charged surface: 251.458	Negative charged surface: 183.493	Volume: 246.375
Hydrophobic surface: 408.397	Hydrophilic surface: 59.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.