MMsINC Database Search


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MMsINC code: MMs00431974

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₃

SMILES:

Brc1cc([N+](=O)[O-])ccc1NC(=O)\C(=C\c1ccccc1)\C

InChI:

InChI=1/C16H13BrN2O3/c1-11(9-12-5-3-2-4-6-12)16(20)18-15-8-7-13(19(21)22)10-14(15)17/h2-10H,1H3,(H,18,20)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.927 kcal/mol

Physical Properties
Molecular Weight: 361.195 g/mol	logS: -5.75826	SlogP: 4.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0719316	Sterimol/B1: 1.969	Sterimol/B2: 2.83963	Sterimol/B3: 3.9239
Sterimol/B4: 8.6999	Sterimol/L: 14.4087

Surface and Volume Properties
Accessible surface: 540.676	Positive charged surface: 227.303	Negative charged surface: 313.373	Volume: 289.125
Hydrophobic surface: 452.19	Hydrophilic surface: 88.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.