MMsINC Database Search


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MMsINC code: MMs02136340

Type: Neutral
Formula: C₁₆H₁₇ClN₆O

SMILES:

Clc1cc(NC(=O)NNc2nc3n(nc(c3c(c2)C)C)C)ccc1

InChI:

InChI=1/C16H17ClN6O/c1-9-7-13(19-15-14(9)10(2)22-23(15)3)20-21-16(24)18-12-6-4-5-11(17)8-12/h4-8H,1-3H3,(H,19,20)(H2,18,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2521 kcal/mol

Physical Properties
Molecular Weight: 344.806 g/mol	logS: -4.93785	SlogP: 3.74634	Reactive groups: 0

Topological Properties
Globularity: 0.0158376	Sterimol/B1: 2.31069	Sterimol/B2: 2.58062	Sterimol/B3: 3.58954
Sterimol/B4: 8.23492	Sterimol/L: 18.4987

Surface and Volume Properties
Accessible surface: 600.5	Positive charged surface: 345.476	Negative charged surface: 249.618	Volume: 309.75
Hydrophobic surface: 487.751	Hydrophilic surface: 112.749

Pharmacophoric Properties
Hydrogen bond donors: 3	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.