MMsINC Database Search


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MMsINC code: MMs01444442

Type: Neutral
Formula: C₂₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCc1nc2n(C=C(C=C2)C)c1)=O

InChI:

InChI=1/C25H18ClN3O2/c1-16-6-11-24-27-19(14-29(24)13-16)15-31-25(30)21-12-23(17-7-9-18(26)10-8-17)28-22-5-3-2-4-20(21)22/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.797 kcal/mol

Physical Properties
Molecular Weight: 427.891 g/mol	logS: -6.65323	SlogP: 6.2627	Reactive groups: 0

Topological Properties
Globularity: 0.00407258	Sterimol/B1: 2.41247	Sterimol/B2: 2.78174	Sterimol/B3: 7.14574
Sterimol/B4: 7.79784	Sterimol/L: 18.355

Surface and Volume Properties
Accessible surface: 707.613	Positive charged surface: 344.95	Negative charged surface: 351.57	Volume: 396.25
Hydrophobic surface: 617.891	Hydrophilic surface: 89.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.