MMsINC Database Search


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MMsINC code: MMs00056679

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₅

SMILES:

Brc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N

InChI:

InChI=1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6767 kcal/mol

Physical Properties
Molecular Weight: 362.14 g/mol	logS: -2.35779	SlogP: -1.9578	Reactive groups: 0

Topological Properties
Globularity: 0.114508	Sterimol/B1: 3.18666	Sterimol/B2: 4.49949	Sterimol/B3: 4.69235
Sterimol/B4: 5.1913	Sterimol/L: 13.3227

Surface and Volume Properties
Accessible surface: 491.528	Positive charged surface: 299.573	Negative charged surface: 191.955	Volume: 253.5
Hydrophobic surface: 164.528	Hydrophilic surface: 327

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.