MMsINC Database Search


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MMsINC code: MMs03325592

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1ccccc1N

InChI:

InChI=1/C16H13N3O/c17-13-8-2-1-7-12(13)16(20)19-14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.735 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.66429	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0165676	Sterimol/B1: 2.23419	Sterimol/B2: 2.94409	Sterimol/B3: 2.97416
Sterimol/B4: 6.97363	Sterimol/L: 14.6274

Surface and Volume Properties
Accessible surface: 484.517	Positive charged surface: 295.843	Negative charged surface: 183.533	Volume: 252.75
Hydrophobic surface: 392.111	Hydrophilic surface: 92.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.