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MMsINC code: MMs00073643

Type: Neutral
Formula: C₉H₉BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC=C

InChI:

InChI=1/C9H9BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3H,1,4H2,2H3,(H,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.8181 kcal/mol

Physical Properties
Molecular Weight: 285.101 g/mol	logS: -2.98268	SlogP: 1.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0664351	Sterimol/B1: 2.88261	Sterimol/B2: 3.15574	Sterimol/B3: 4.02211
Sterimol/B4: 5.51988	Sterimol/L: 12.2584

Surface and Volume Properties
Accessible surface: 422.814	Positive charged surface: 227.707	Negative charged surface: 195.107	Volume: 212.625
Hydrophobic surface: 226.872	Hydrophilic surface: 195.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.