MMsINC Database Search


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MMsINC code: MMs02680084

Type: Neutral
Formula: C₁₇H₁₂N₆O

SMILES:

O=C(Nc1c2c(ncc1)cccc2)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C17H12N6O/c24-17(12-5-7-13(8-6-12)23-11-19-21-22-23)20-16-9-10-18-15-4-2-1-3-14(15)16/h1-11H,(H,18,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.637 kcal/mol

Physical Properties
Molecular Weight: 316.324 g/mol	logS: -3.61186	SlogP: 2.4628	Reactive groups: 0

Topological Properties
Globularity: 0.0123746	Sterimol/B1: 2.26203	Sterimol/B2: 2.52767	Sterimol/B3: 2.93706
Sterimol/B4: 7.37958	Sterimol/L: 17.5372

Surface and Volume Properties
Accessible surface: 531.345	Positive charged surface: 265.192	Negative charged surface: 227.857	Volume: 286.125
Hydrophobic surface: 428.446	Hydrophilic surface: 102.899

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.