MMsINC Database Search


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MMsINC code: MMs00520163

Type: Neutral
Formula: C₁₅H₁₅ClN₆O

SMILES:

Clc1ccccc1Cn1nnc2c1ncnc2N1CCOCC1

InChI:

InChI=1/C15H15ClN6O/c16-12-4-2-1-3-11(12)9-22-15-13(19-20-22)14(17-10-18-15)21-5-7-23-8-6-21/h1-4,10H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.116 kcal/mol

Physical Properties
Molecular Weight: 330.779 g/mol	logS: -3.75037	SlogP: 2.026	Reactive groups: 0

Topological Properties
Globularity: 0.0989843	Sterimol/B1: 2.45216	Sterimol/B2: 4.5257	Sterimol/B3: 5.06668
Sterimol/B4: 5.63844	Sterimol/L: 14.9646

Surface and Volume Properties
Accessible surface: 541.533	Positive charged surface: 364.003	Negative charged surface: 177.529	Volume: 289.75
Hydrophobic surface: 416.899	Hydrophilic surface: 124.634

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.