MMsINC Database Search


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MMsINC code: MMs02858372

Type: Neutral
Formula: C₁₀H₁₃BrN₄O₂

SMILES:

BrCCCn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.9856 kcal/mol

Physical Properties
Molecular Weight: 301.144 g/mol	logS: -1.98363	SlogP: 1.5763	Reactive groups: 1

Topological Properties
Globularity: 0.065496	Sterimol/B1: 2.81355	Sterimol/B2: 3.25586	Sterimol/B3: 3.75325
Sterimol/B4: 6.71882	Sterimol/L: 13.3623

Surface and Volume Properties
Accessible surface: 468.038	Positive charged surface: 314.386	Negative charged surface: 153.653	Volume: 235.625
Hydrophobic surface: 283.954	Hydrophilic surface: 184.084

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

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Ions/Tautomers related molecules: no related molecules available.