MMsINC Database Search


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MMsINC code: MMs03239778

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1cc2[nH]ncc2cc1)c1ccccc1C

InChI:

InChI=1/C15H13N3O/c1-10-4-2-3-5-13(10)15(19)17-12-7-6-11-9-16-18-14(11)8-12/h2-9H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6774 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.11151	SlogP: 3.12362	Reactive groups: 0

Topological Properties
Globularity: 0.0308694	Sterimol/B1: 2.06526	Sterimol/B2: 2.13356	Sterimol/B3: 3.49839
Sterimol/B4: 6.30879	Sterimol/L: 15.3921

Surface and Volume Properties
Accessible surface: 465.73	Positive charged surface: 278.405	Negative charged surface: 182.313	Volume: 240.875
Hydrophobic surface: 380.999	Hydrophilic surface: 84.731

Pharmacophoric Properties
Hydrogen bond donors: 3	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.