MMsINC Database Search


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MMsINC code: MMs03033974

Type: Neutral
Formula: C₁₄H₁₃BrN₆O

SMILES:

BrCC(=O)Nc1ccccc1Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H13BrN6O/c15-5-11(22)20-10-4-2-1-3-9(10)6-21-8-19-12-13(16)17-7-18-14(12)21/h1-4,7-8H,5-6H2,(H,20,22)(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5626 kcal/mol

Physical Properties
Molecular Weight: 361.203 g/mol	logS: -4.46161	SlogP: 2.0566	Reactive groups: 1

Topological Properties
Globularity: 0.130521	Sterimol/B1: 2.49131	Sterimol/B2: 3.04074	Sterimol/B3: 4.41186
Sterimol/B4: 8.9814	Sterimol/L: 13.5846

Surface and Volume Properties
Accessible surface: 530.697	Positive charged surface: 313.416	Negative charged surface: 217.281	Volume: 287.375
Hydrophobic surface: 250.692	Hydrophilic surface: 280.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.