MMsINC Database Search


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MMsINC code: MMs00129721

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1C)c1cc2nccnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0289 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.81454	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.0122892	Sterimol/B1: 2.04213	Sterimol/B2: 2.15044	Sterimol/B3: 2.97587
Sterimol/B4: 6.63663	Sterimol/L: 16.2522

Surface and Volume Properties
Accessible surface: 491.999	Positive charged surface: 308.73	Negative charged surface: 183.27	Volume: 255.25
Hydrophobic surface: 417.212	Hydrophilic surface: 74.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.