MMsINC Database Search


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MMsINC code: MMs02610332

Type: Neutral
Formula: C₁₃H₉BrN₄O

SMILES:

Brc1cnc(Oc2ccc(-n3ccnc3)cc2)nc1

InChI:

InChI=1/C13H9BrN4O/c14-10-7-16-13(17-8-10)19-12-3-1-11(2-4-12)18-6-5-15-9-18/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4768 kcal/mol

Physical Properties
Molecular Weight: 317.146 g/mol	logS: -4.08467	SlogP: 3.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0652398	Sterimol/B1: 2.38017	Sterimol/B2: 2.99072	Sterimol/B3: 4.84581
Sterimol/B4: 4.93637	Sterimol/L: 16.2249

Surface and Volume Properties
Accessible surface: 491.45	Positive charged surface: 266.969	Negative charged surface: 224.481	Volume: 250.375
Hydrophobic surface: 421.214	Hydrophilic surface: 70.236

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.