MMsINC Database Search


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MMsINC code: MMs00086071

Type: Neutral
Formula: C₉H₁₁BrN₄O₃

SMILES:

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

InChI:

InChI=1/C9H11BrN4O3/c1-4(15)3-14-5-6(11-8(14)10)13(2)9(17)12-7(5)16/h4,15H,3H2,1-2H3,(H,12,16,17)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.1739 kcal/mol

Physical Properties
Molecular Weight: 303.116 g/mol	logS: -2.61112	SlogP: 0.5924	Reactive groups: 0

Topological Properties
Globularity: 0.0709763	Sterimol/B1: 3.08624	Sterimol/B2: 3.10163	Sterimol/B3: 4.07327
Sterimol/B4: 5.93671	Sterimol/L: 12.5715

Surface and Volume Properties
Accessible surface: 440.625	Positive charged surface: 260.94	Negative charged surface: 179.684	Volume: 222.375
Hydrophobic surface: 246.26	Hydrophilic surface: 194.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.