MMsINC Database Search


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MMsINC code: MMs03416738

Type: Neutral
Formula: C₁₁H₁₄BrN₅O₃

SMILES:

Brc1nc2c(n1C1CC(CO)C1CO)N=C(NC2=O)N

InChI:

InChI=1/C11H14BrN5O3/c12-10-14-7-8(15-11(13)16-9(7)20)17(10)6-1-4(2-18)5(6)3-19/h4-6,18-19H,1-3H2,(H3,13,15,16,20)/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4393 kcal/mol

Physical Properties
Molecular Weight: 344.169 g/mol	logS: -2.89139	SlogP: -0.4075	Reactive groups: 0

Topological Properties
Globularity: 0.21997	Sterimol/B1: 2.42074	Sterimol/B2: 4.88277	Sterimol/B3: 6.18586
Sterimol/B4: 6.3413	Sterimol/L: 11.854

Surface and Volume Properties
Accessible surface: 496.643	Positive charged surface: 246.439	Negative charged surface: 191.949	Volume: 259.5
Hydrophobic surface: 225.783	Hydrophilic surface: 270.86

Pharmacophoric Properties
Hydrogen bond donors: 4	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.