MMsINC Database Search


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MMsINC code: MMs00410711

Type: Neutral
Formula: C₁₅H₁₅BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)N(CC(O)c3ccccc3)C(=O)c2n1C

InChI:

InChI=1/C15H15BrN4O3/c1-18-11-12(17-14(18)16)19(2)15(23)20(13(11)22)8-10(21)9-6-4-3-5-7-9/h3-7,10,21H,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5898 kcal/mol

Physical Properties
Molecular Weight: 379.214 g/mol	logS: -3.94582	SlogP: 2.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0286962	Sterimol/B1: 1.969	Sterimol/B2: 2.81405	Sterimol/B3: 3.06247
Sterimol/B4: 8.13612	Sterimol/L: 17.22

Surface and Volume Properties
Accessible surface: 556.273	Positive charged surface: 316.741	Negative charged surface: 239.531	Volume: 302.125
Hydrophobic surface: 445.175	Hydrophilic surface: 111.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.