MMsINC Database Search


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MMsINC code: MMs02947720

Type: Neutral
Formula: C₁₉H₁₃N₅O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1nccnc1

InChI:

InChI=1/C19H13N5O/c25-19(18-11-20-8-9-21-18)23-14-5-3-4-13(10-14)17-12-22-15-6-1-2-7-16(15)24-17/h1-12H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.358 kcal/mol

Physical Properties
Molecular Weight: 327.347 g/mol	logS: -2.68589	SlogP: 3.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0131061	Sterimol/B1: 2.62443	Sterimol/B2: 3.059	Sterimol/B3: 3.24822
Sterimol/B4: 8.74053	Sterimol/L: 16.9074

Surface and Volume Properties
Accessible surface: 573.849	Positive charged surface: 372.249	Negative charged surface: 196.23	Volume: 304.25
Hydrophobic surface: 459.311	Hydrophilic surface: 114.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.