MMsINC Database Search


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MMsINC code: MMs02420287

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₂

SMILES:

Clc1cc(N=Nc2c(nc(nc2C)N)-c2ccccc2)c(OC)cc1OC

InChI:

InChI=1/C19H18ClN5O2/c1-11-17(18(23-19(21)22-11)12-7-5-4-6-8-12)25-24-14-9-13(20)15(26-2)10-16(14)27-3/h4-10H,1-3H3,(H2,21,22,23)/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4539 kcal/mol

Physical Properties
Molecular Weight: 383.839 g/mol	logS: -6.04678	SlogP: 5.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0613111	Sterimol/B1: 2.3784	Sterimol/B2: 3.18195	Sterimol/B3: 4.69652
Sterimol/B4: 9.69532	Sterimol/L: 16.2977

Surface and Volume Properties
Accessible surface: 638.604	Positive charged surface: 416.661	Negative charged surface: 217.227	Volume: 349.25
Hydrophobic surface: 523.996	Hydrophilic surface: 114.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.