MMsINC Database Search


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MMsINC code: MMs00839395

Type: Neutral
Formula: C₁₄H₁₇BrN₄O

SMILES:

Brc1cnn(CC)c1C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H17BrN4O/c1-4-19-13(12(15)9-16-19)14(20)17-10-5-7-11(8-6-10)18(2)3/h5-9H,4H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9518 kcal/mol

Physical Properties
Molecular Weight: 337.221 g/mol	logS: -3.18285	SlogP: 3.2502	Reactive groups: 0

Topological Properties
Globularity: 0.101179	Sterimol/B1: 2.5312	Sterimol/B2: 2.5601	Sterimol/B3: 5.09148
Sterimol/B4: 8.13527	Sterimol/L: 15.3665

Surface and Volume Properties
Accessible surface: 547.113	Positive charged surface: 351.411	Negative charged surface: 195.703	Volume: 289.375
Hydrophobic surface: 479.96	Hydrophilic surface: 67.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.