MMsINC Database Search


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MMsINC code: MMs00479675

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C(Nc1nnc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H13N3O/c21-17(14-9-5-2-6-10-14)18-16-12-11-15(19-20-16)13-7-3-1-4-8-13/h1-12H,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9136 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.79599	SlogP: 3.3959	Reactive groups: 0

Topological Properties
Globularity: 0.000362118	Sterimol/B1: 2.13374	Sterimol/B2: 2.27712	Sterimol/B3: 3.56464
Sterimol/B4: 4.65415	Sterimol/L: 18.3625

Surface and Volume Properties
Accessible surface: 515.271	Positive charged surface: 254.792	Negative charged surface: 254.943	Volume: 266.375
Hydrophobic surface: 434.451	Hydrophilic surface: 80.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.