MMsINC Database Search


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MMsINC code: MMs02399643

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₄

SMILES:

Brc1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H11BrN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.355 kcal/mol

Physical Properties
Molecular Weight: 331.126 g/mol	logS: -2.33219	SlogP: -0.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0858859	Sterimol/B1: 2.91526	Sterimol/B2: 3.03782	Sterimol/B3: 4.00419
Sterimol/B4: 5.6862	Sterimol/L: 13.106

Surface and Volume Properties
Accessible surface: 463.356	Positive charged surface: 286.592	Negative charged surface: 176.764	Volume: 238
Hydrophobic surface: 242.172	Hydrophilic surface: 221.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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.