MMsINC Database Search


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MMsINC code: MMs00364088

Type: Neutral
Formula: C₁₇H₁₂N₆O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/Nc1nc(cnn1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.141 kcal/mol

Physical Properties
Molecular Weight: 316.324 g/mol	logS: -5.07668	SlogP: 2.3069	Reactive groups: 0

Topological Properties
Globularity: 0.00155697	Sterimol/B1: 2.2122	Sterimol/B2: 2.38176	Sterimol/B3: 3.16821
Sterimol/B4: 6.809	Sterimol/L: 16.9114

Surface and Volume Properties
Accessible surface: 554.252	Positive charged surface: 290.588	Negative charged surface: 258.474	Volume: 287.5
Hydrophobic surface: 374.069	Hydrophilic surface: 180.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.