MMsINC Database Search


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MMsINC code: MMs02612169

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O(C)c1cnc(nc1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C16H13N3O/c1-20-14-11-18-16(13-8-5-9-17-10-13)19-15(14)12-6-3-2-4-7-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.619 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.16082	SlogP: 3.2142	Reactive groups: 0

Topological Properties
Globularity: 0.0238357	Sterimol/B1: 1.969	Sterimol/B2: 2.44129	Sterimol/B3: 3.03995
Sterimol/B4: 8.79379	Sterimol/L: 14.3791

Surface and Volume Properties
Accessible surface: 500.87	Positive charged surface: 346.641	Negative charged surface: 144.768	Volume: 258.125
Hydrophobic surface: 458.892	Hydrophilic surface: 41.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.