MMsINC Database Search


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MMsINC code: MMs02377478

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₃

SMILES:

Brc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12BrN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6044 kcal/mol

Physical Properties
Molecular Weight: 330.142 g/mol	logS: -3.05912	SlogP: -0.0928	Reactive groups: 1

Topological Properties
Globularity: 0.0857381	Sterimol/B1: 2.16481	Sterimol/B2: 3.54674	Sterimol/B3: 3.79329
Sterimol/B4: 7.07167	Sterimol/L: 13.75

Surface and Volume Properties
Accessible surface: 496.428	Positive charged surface: 313.484	Negative charged surface: 182.944	Volume: 243.25
Hydrophobic surface: 271.704	Hydrophilic surface: 224.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.