MMsINC Database Search


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MMsINC code: MMs00865703

Type: Neutral
Formula: C₁₅H₁₀N₆O

SMILES:

O=C1n2nc(nc2C(=NN1)c1ccccc1)-c1ccncc1

InChI:

InChI=1/C15H10N6O/c22-15-19-18-12(10-4-2-1-3-5-10)14-17-13(20-21(14)15)11-6-8-16-9-7-11/h1-9H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.743 kcal/mol

Physical Properties
Molecular Weight: 290.286 g/mol	logS: -3.7936	SlogP: 1.6638	Reactive groups: 0

Topological Properties
Globularity: 5.85794e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10412	Sterimol/B3: 2.51412
Sterimol/B4: 8.65605	Sterimol/L: 15.1703

Surface and Volume Properties
Accessible surface: 493.017	Positive charged surface: 286.255	Negative charged surface: 206.762	Volume: 257.5
Hydrophobic surface: 344.189	Hydrophilic surface: 148.828

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.