MMsINC Database Search


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MMsINC code: MMs00938764

Type: Neutral
Formula: C₁₉H₁₃BrN₄O₂

SMILES:

BrC=1C=Cc2n(C=1)c(Nc1cc3OCOc3cc1)c(n2)-c1ncccc1

InChI:

InChI=1/C19H13BrN4O2/c20-12-4-7-17-23-18(14-3-1-2-8-21-14)19(24(17)10-12)22-13-5-6-15-16(9-13)26-11-25-15/h1-10,22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.905 kcal/mol

Physical Properties
Molecular Weight: 409.243 g/mol	logS: -4.76732	SlogP: 4.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0797922	Sterimol/B1: 3.52116	Sterimol/B2: 3.6785	Sterimol/B3: 3.87212
Sterimol/B4: 10.5389	Sterimol/L: 14.8121

Surface and Volume Properties
Accessible surface: 603.983	Positive charged surface: 328.866	Negative charged surface: 275.117	Volume: 333
Hydrophobic surface: 513.049	Hydrophilic surface: 90.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.