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MMsINC code: MMs01739596

Type: Neutral
Formula: C₉H₁₀BrClN₄O₂

SMILES:

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

InChI:

InChI=1/C9H10BrClN4O2/c1-4(11)3-15-5-6(12-8(15)10)14(2)9(17)13-7(5)16/h4H,3H2,1-2H3,(H,13,16,17)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.6299 kcal/mol

Physical Properties
Molecular Weight: 321.562 g/mol	logS: -3.57894	SlogP: 2.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0567764	Sterimol/B1: 3.13669	Sterimol/B2: 3.15922	Sterimol/B3: 3.99811
Sterimol/B4: 5.95682	Sterimol/L: 12.5419

Surface and Volume Properties
Accessible surface: 447.199	Positive charged surface: 232.37	Negative charged surface: 214.829	Volume: 230.875
Hydrophobic surface: 246.371	Hydrophilic surface: 200.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.