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MMsINC code: MMs00750021

Type: Neutral
Formula: C₁₇H₁₅BrN₄O₂

SMILES:

Brc1cc2c([nH]cc2\C=N/N=C\c2c(O)c(ncc2CO)C)cc1

InChI:

InChI=1/C17H15BrN4O2/c1-10-17(24)15(12(9-23)6-19-10)8-22-21-7-11-5-20-16-3-2-13(18)4-14(11)16/h2-8,20,23-24H,9H2,1H3/b21-7-,22-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.176 kcal/mol

Physical Properties
Molecular Weight: 387.237 g/mol	logS: -3.33751	SlogP: 3.55112	Reactive groups: 0

Topological Properties
Globularity: 0.0772808	Sterimol/B1: 1.969	Sterimol/B2: 2.98023	Sterimol/B3: 5.22781
Sterimol/B4: 8.23633	Sterimol/L: 15.9577

Surface and Volume Properties
Accessible surface: 591.886	Positive charged surface: 338.464	Negative charged surface: 248.607	Volume: 319.75
Hydrophobic surface: 421.869	Hydrophilic surface: 170.017

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

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.