MMsINC Database Search


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MMsINC code: MMs00044802

Type: Neutral
Formula: C₁₂H₁₆BrN₅O₂

SMILES:

BrCCN1CCCn2c3c(nc12)N(C)C(=O)N(C)C3=O

InChI:

InChI=1/C12H16BrN5O2/c1-15-9-8(10(19)16(2)12(15)20)18-6-3-5-17(7-4-13)11(18)14-9/h3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8511 kcal/mol

Physical Properties
Molecular Weight: 342.197 g/mol	logS: -2.66162	SlogP: 1.3963	Reactive groups: 1

Topological Properties
Globularity: 0.0484944	Sterimol/B1: 2.87692	Sterimol/B2: 3.14529	Sterimol/B3: 3.1478
Sterimol/B4: 7.82449	Sterimol/L: 12.6035

Surface and Volume Properties
Accessible surface: 503.621	Positive charged surface: 349.238	Negative charged surface: 154.383	Volume: 270.375
Hydrophobic surface: 306.071	Hydrophilic surface: 197.55

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.