MMsINC Database Search


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MMsINC code: MMs00192442

Type: Neutral
Formula: C₁₂H₁₇BrN₄O₄

SMILES:

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

InChI:

InChI=1/C12H17BrN4O4/c1-6(2)21-5-7(18)4-17-8-9(14-11(17)13)16(3)12(20)15-10(8)19/h6-7,18H,4-5H2,1-3H3,(H,15,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.45459 kcal/mol

Physical Properties
Molecular Weight: 361.196 g/mol	logS: -3.08097	SlogP: 0.9975	Reactive groups: 0

Topological Properties
Globularity: 0.0525501	Sterimol/B1: 2.97235	Sterimol/B2: 3.39339	Sterimol/B3: 3.57253
Sterimol/B4: 7.30166	Sterimol/L: 16.1131

Surface and Volume Properties
Accessible surface: 546.932	Positive charged surface: 333.413	Negative charged surface: 213.518	Volume: 283.625
Hydrophobic surface: 334.632	Hydrophilic surface: 212.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.