MMsINC Database Search


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MMsINC code: MMs00303220

Type: Neutral
Formula: C₉H₁₀BrN₅O₃

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1C\C=N\O

InChI:

InChI=1/C9H10BrN5O3/c1-13-6-5(7(16)14(2)9(13)17)15(4-3-11-18)8(10)12-6/h3,18H,4H2,1-2H3/b11-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.03789 kcal/mol

Physical Properties
Molecular Weight: 316.115 g/mol	logS: -2.22823	SlogP: 1.0138	Reactive groups: 0

Topological Properties
Globularity: 0.0823343	Sterimol/B1: 2.89853	Sterimol/B2: 3.10427	Sterimol/B3: 3.58769
Sterimol/B4: 7.02735	Sterimol/L: 12.9174

Surface and Volume Properties
Accessible surface: 461.304	Positive charged surface: 285.389	Negative charged surface: 175.914	Volume: 231.125
Hydrophobic surface: 278.756	Hydrophilic surface: 182.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.