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MMsINC code: MMs03952897

Type: Neutral
Formula: C₁₆H₁₃BrN₄O₂

SMILES:

Brc1cc(C(=O)N\N=C(\C)/c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5947 kcal/mol

Physical Properties
Molecular Weight: 373.21 g/mol	logS: -4.82427	SlogP: 3.185	Reactive groups: 0

Topological Properties
Globularity: 0.00293531	Sterimol/B1: 2.234	Sterimol/B2: 2.52102	Sterimol/B3: 2.97232
Sterimol/B4: 6.76151	Sterimol/L: 18.2995

Surface and Volume Properties
Accessible surface: 584.78	Positive charged surface: 281.939	Negative charged surface: 302.841	Volume: 301
Hydrophobic surface: 449.019	Hydrophilic surface: 135.761

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.