MMsINC Database Search


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MMsINC code: MMs01606060

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)c2n[nH]c3c2cccc3)ccc1

InChI:

InChI=1/C16H13N3O2/c1-10(20)11-5-4-6-12(9-11)17-16(21)15-13-7-2-3-8-14(13)18-19-15/h2-9H,1H3,(H,17,21)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5785 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.10278	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0190799	Sterimol/B1: 2.41946	Sterimol/B2: 2.61084	Sterimol/B3: 3.04649
Sterimol/B4: 6.60874	Sterimol/L: 15.6037

Surface and Volume Properties
Accessible surface: 512.152	Positive charged surface: 280.676	Negative charged surface: 226.076	Volume: 261
Hydrophobic surface: 371.146	Hydrophilic surface: 141.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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.