MMsINC Database Search


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MMsINC code: MMs02122429

Type: Neutral
Formula: C₁₁H₁₀BrN₃O

SMILES:

BrCC1N2C(NC1)=Nc1c(cccc1)C2=O

InChI:

InChI=1/C11H10BrN3O/c12-5-7-6-13-11-14-9-4-2-1-3-8(9)10(16)15(7)11/h1-4,7H,5-6H2,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4095 kcal/mol

Physical Properties
Molecular Weight: 280.125 g/mol	logS: -3.16905	SlogP: 1.4966	Reactive groups: 1

Topological Properties
Globularity: 0.0411172	Sterimol/B1: 2.86347	Sterimol/B2: 3.10693	Sterimol/B3: 3.16564
Sterimol/B4: 5.05528	Sterimol/L: 13.4529

Surface and Volume Properties
Accessible surface: 429.754	Positive charged surface: 227.775	Negative charged surface: 201.979	Volume: 217.625
Hydrophobic surface: 246.079	Hydrophilic surface: 183.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.