MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02040814

Type: Neutral
Formula: C₁₁H₁₅BrN₄O₂

SMILES:

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

InChI:

InChI=1/C11H15BrN4O2/c1-6(2)5-16-7-8(13-10(16)12)14(3)11(18)15(4)9(7)17/h6H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.38691 kcal/mol

Physical Properties
Molecular Weight: 315.171 g/mol	logS: -3.11121	SlogP: 2.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0728991	Sterimol/B1: 2.42403	Sterimol/B2: 4.11548	Sterimol/B3: 4.42481
Sterimol/B4: 5.68785	Sterimol/L: 12.17

Surface and Volume Properties
Accessible surface: 469.819	Positive charged surface: 305.862	Negative charged surface: 163.957	Volume: 249.75
Hydrophobic surface: 342.333	Hydrophilic surface: 127.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.