MMsINC Database Search


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MMsINC code: MMs00272495

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O(CC=C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C16H13N3O/c1-2-11-20-16-13-5-3-4-6-14(13)18-15(19-16)12-7-9-17-10-8-12/h2-10H,1,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2857 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.41981	SlogP: 3.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0160032	Sterimol/B1: 2.097	Sterimol/B2: 2.15063	Sterimol/B3: 3.05053
Sterimol/B4: 10.6268	Sterimol/L: 13.4227

Surface and Volume Properties
Accessible surface: 512.683	Positive charged surface: 318.005	Negative charged surface: 183.374	Volume: 260.125
Hydrophobic surface: 398.809	Hydrophilic surface: 113.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.