MMsINC Database Search


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MMsINC code: MMs03005689

Type: Neutral
Formula: C₁₅H₁₅BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(O)c1ccccc1

InChI:

InChI=1/C15H15BrN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7,10,21H,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8202 kcal/mol

Physical Properties
Molecular Weight: 379.214 g/mol	logS: -3.94582	SlogP: 2.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0296912	Sterimol/B1: 2.77267	Sterimol/B2: 3.08561	Sterimol/B3: 4.7338
Sterimol/B4: 6.42636	Sterimol/L: 15.4899

Surface and Volume Properties
Accessible surface: 543.903	Positive charged surface: 318.015	Negative charged surface: 225.888	Volume: 303.375
Hydrophobic surface: 431.998	Hydrophilic surface: 111.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.