MMsINC Database Search


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MMsINC code: MMs00327764

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₂

SMILES:

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

InChI:

InChI=1/C10H11BrN4O2/c1-4-5-15-8(16)6-7(14(3)10(15)17)12-9(11)13(6)2/h4H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.5543 kcal/mol

Physical Properties
Molecular Weight: 299.128 g/mol	logS: -2.87669	SlogP: 1.7398	Reactive groups: 0

Topological Properties
Globularity: 0.0776097	Sterimol/B1: 1.969	Sterimol/B2: 2.80302	Sterimol/B3: 3.18982
Sterimol/B4: 7.97332	Sterimol/L: 13.2564

Surface and Volume Properties
Accessible surface: 456.057	Positive charged surface: 268.222	Negative charged surface: 187.835	Volume: 232.625
Hydrophobic surface: 313.219	Hydrophilic surface: 142.838

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.