MMsINC Database Search


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MMsINC code: MMs00804436

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₂

SMILES:

Brc1ccccc1C(=O)NCCNC(=O)c1ccncc1

InChI:

InChI=1/C15H14BrN3O2/c16-13-4-2-1-3-12(13)15(21)19-10-9-18-14(20)11-5-7-17-8-6-11/h1-8H,9-10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6437 kcal/mol

Physical Properties
Molecular Weight: 348.2 g/mol	logS: -3.30373	SlogP: 2.0039	Reactive groups: 0

Topological Properties
Globularity: 0.00416098	Sterimol/B1: 2.37204	Sterimol/B2: 2.37825	Sterimol/B3: 2.55221
Sterimol/B4: 6.78312	Sterimol/L: 18.3813

Surface and Volume Properties
Accessible surface: 556.233	Positive charged surface: 315.598	Negative charged surface: 240.635	Volume: 287.125
Hydrophobic surface: 469.113	Hydrophilic surface: 87.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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.