MMsINC Database Search


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MMsINC code: MMs00289816

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

o1c2c(ncnc2Nc2ccccc2)c2c1cccc2

InChI:

InChI=1/C16H11N3O/c1-2-6-11(7-3-1)19-16-15-14(17-10-18-16)12-8-4-5-9-13(12)20-15/h1-10H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5185 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -5.48013	SlogP: 4.1196	Reactive groups: 0

Topological Properties
Globularity: 0.0143417	Sterimol/B1: 2.61365	Sterimol/B2: 2.73496	Sterimol/B3: 4.18598
Sterimol/B4: 4.95185	Sterimol/L: 15.9933

Surface and Volume Properties
Accessible surface: 476.342	Positive charged surface: 285.939	Negative charged surface: 184.729	Volume: 247.75
Hydrophobic surface: 389.042	Hydrophilic surface: 87.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.