MMsINC Database Search


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MMsINC code: MMs01671120

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

Oc1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H13N3O3/c20-12-7-5-11(6-8-12)18-15(21)9-19-10-17-14-4-2-1-3-13(14)16(19)22/h1-8,10,20H,9H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8164 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.61622	SlogP: 2.1465	Reactive groups: 0

Topological Properties
Globularity: 0.0858611	Sterimol/B1: 2.73639	Sterimol/B2: 2.96607	Sterimol/B3: 5.17403
Sterimol/B4: 5.33325	Sterimol/L: 16.551

Surface and Volume Properties
Accessible surface: 524.577	Positive charged surface: 313.834	Negative charged surface: 210.743	Volume: 270.875
Hydrophobic surface: 366.1	Hydrophilic surface: 158.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.