MMsINC Database Search


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MMsINC code: MMs00124782

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1c(cccc1\C=N\NC(=O)c1cccnc1)C

InChI:

InChI=1/C14H13N3O2/c1-10-4-2-5-11(13(10)18)9-16-17-14(19)12-6-3-7-15-8-12/h2-9,18H,1H3,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9503 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.07853	SlogP: 1.85952	Reactive groups: 0

Topological Properties
Globularity: 0.00408927	Sterimol/B1: 2.06981	Sterimol/B2: 2.11171	Sterimol/B3: 2.50523
Sterimol/B4: 6.56218	Sterimol/L: 16.4684

Surface and Volume Properties
Accessible surface: 491.202	Positive charged surface: 324.13	Negative charged surface: 167.072	Volume: 242.625
Hydrophobic surface: 379.598	Hydrophilic surface: 111.604

Pharmacophoric Properties
Hydrogen bond donors: 2	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.