MMsINC Database Search


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MMsINC code: MMs03331075

Type: Neutral
Formula: C₁₁H₁₄BrN₅O₃

SMILES:

BrCCNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C11H14BrN5O3/c1-15-9-8(10(19)16(2)11(15)20)17(6-14-9)5-7(18)13-4-3-12/h6H,3-5H2,1-2H3,(H,13,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.11572 kcal/mol

Physical Properties
Molecular Weight: 344.169 g/mol	logS: -1.95443	SlogP: 0.3024	Reactive groups: 1

Topological Properties
Globularity: 0.0690155	Sterimol/B1: 3.17712	Sterimol/B2: 3.54444	Sterimol/B3: 4.21311
Sterimol/B4: 6.33566	Sterimol/L: 15.9029

Surface and Volume Properties
Accessible surface: 527.583	Positive charged surface: 354.912	Negative charged surface: 172.671	Volume: 267.25
Hydrophobic surface: 302.03	Hydrophilic surface: 225.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.