MMsINC Database Search


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MMsINC code: MMs03767626

Type: Neutral
Formula: C₁₂H₁₄BrN₅O₃

SMILES:

Br\C=C\C1=CN(C2CC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O

InChI:

InChI=1/C12H14BrN5O3/c13-2-1-7-5-18(12(21)15-11(7)20)9-3-8(6-19)10(4-9)16-17-14/h1-2,5,8-10,19H,3-4,6H2,(H,15,20,21)/b2-1+/t8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1866 kcal/mol

Physical Properties
Molecular Weight: 356.18 g/mol	logS: -2.27504	SlogP: 1.8894	Reactive groups: 1

Topological Properties
Globularity: 0.113979	Sterimol/B1: 2.84822	Sterimol/B2: 4.19234	Sterimol/B3: 4.42785
Sterimol/B4: 4.95584	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 529.798	Positive charged surface: 255.595	Negative charged surface: 274.204	Volume: 272.75
Hydrophobic surface: 309.238	Hydrophilic surface: 220.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.