MMsINC Database Search


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MMsINC code: MMs01064985

Type: Neutral
Formula: C₁₉H₁₅BrN₄O₂

SMILES:

Brc1cc(ccc1NC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O)C

InChI:

InChI=1/C19H15BrN4O2/c1-11-6-7-16(14(20)8-11)22-17(25)10-24-19(26)18-13(9-21-24)12-4-2-3-5-15(12)23-18/h2-9,23H,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.025 kcal/mol

Physical Properties
Molecular Weight: 411.259 g/mol	logS: -5.79022	SlogP: 3.66722	Reactive groups: 0

Topological Properties
Globularity: 0.0607895	Sterimol/B1: 2.46598	Sterimol/B2: 3.72988	Sterimol/B3: 4.65493
Sterimol/B4: 7.22997	Sterimol/L: 18.3666

Surface and Volume Properties
Accessible surface: 623.484	Positive charged surface: 315.487	Negative charged surface: 302.9	Volume: 338.5
Hydrophobic surface: 488.316	Hydrophilic surface: 135.168

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.