MMsINC Database Search


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MMsINC code: MMs02817558

Type: Neutral
Formula: C₁₉H₁₉ClN₆O

SMILES:

Clc1cc(NC(=O)NCc2ccc(cc2)-c2c(nc(nc2N)N)C)ccc1

InChI:

InChI=1/C19H19ClN6O/c1-11-16(17(21)26-18(22)24-11)13-7-5-12(6-8-13)10-23-19(27)25-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3,(H2,23,25,27)(H4,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8603 kcal/mol

Physical Properties
Molecular Weight: 382.855 g/mol	logS: -5.92777	SlogP: 3.85792	Reactive groups: 0

Topological Properties
Globularity: 0.0357247	Sterimol/B1: 2.14029	Sterimol/B2: 3.34669	Sterimol/B3: 4.51263
Sterimol/B4: 6.81127	Sterimol/L: 21.0973

Surface and Volume Properties
Accessible surface: 658.608	Positive charged surface: 400.36	Negative charged surface: 256.562	Volume: 350
Hydrophobic surface: 423.705	Hydrophilic surface: 234.903

Pharmacophoric Properties
Hydrogen bond donors: 4	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.