MMsINC Database Search


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MMsINC code: MMs00268205

Type: Neutral
Formula: C₁₀H₁₀BrN₅O₂

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC#N

InChI:

InChI=1/C10H10BrN5O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.6993 kcal/mol

Physical Properties
Molecular Weight: 312.127 g/mol	logS: -2.63975	SlogP: 1.46748	Reactive groups: 0

Topological Properties
Globularity: 0.0568426	Sterimol/B1: 2.54827	Sterimol/B2: 2.94596	Sterimol/B3: 3.55577
Sterimol/B4: 6.90678	Sterimol/L: 13.0344

Surface and Volume Properties
Accessible surface: 462.59	Positive charged surface: 275.54	Negative charged surface: 187.051	Volume: 235.75
Hydrophobic surface: 289.009	Hydrophilic surface: 173.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.