MMsINC Database Search


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MMsINC code: MMs00503573

Type: Neutral
Formula: C₁₅H₁₁BrN₄O

SMILES:

Brc1ccc(cc1)C(=O)N\N=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11BrN4O/c16-11-7-5-10(6-8-11)15(21)20-17-9-14-18-12-3-1-2-4-13(12)19-14/h1-9H,(H,18,19)(H,20,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2771 kcal/mol

Physical Properties
Molecular Weight: 343.184 g/mol	logS: -4.88006	SlogP: 3.0893	Reactive groups: 0

Topological Properties
Globularity: 2.12383e-07	Sterimol/B1: 2.16531	Sterimol/B2: 2.16669	Sterimol/B3: 3.62855
Sterimol/B4: 4.24465	Sterimol/L: 19.7915

Surface and Volume Properties
Accessible surface: 564.208	Positive charged surface: 261.385	Negative charged surface: 302.823	Volume: 282
Hydrophobic surface: 432.728	Hydrophilic surface: 131.48

Pharmacophoric Properties
Hydrogen bond donors: 3	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.