MMsINC Database Search


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MMsINC code: MMs00216198

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(N)c1cc(nc2c1cccc2)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1803 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.3416	SlogP: 2.5829	Reactive groups: 0

Topological Properties
Globularity: 0.000152541	Sterimol/B1: 2.11048	Sterimol/B2: 2.12166	Sterimol/B3: 3.61869
Sterimol/B4: 7.10882	Sterimol/L: 14.9429

Surface and Volume Properties
Accessible surface: 480.95	Positive charged surface: 269.966	Negative charged surface: 199.912	Volume: 253.875
Hydrophobic surface: 306.226	Hydrophilic surface: 174.724

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.