MMsINC Database Search


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MMsINC code: MMs03395904

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1cc(ccc1)/C(=N/NC(=O)c1cccnc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4885 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.22422	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0379542	Sterimol/B1: 2.39915	Sterimol/B2: 3.02982	Sterimol/B3: 3.03199
Sterimol/B4: 7.69829	Sterimol/L: 14.4268

Surface and Volume Properties
Accessible surface: 482.338	Positive charged surface: 297.099	Negative charged surface: 185.239	Volume: 243.375
Hydrophobic surface: 355.223	Hydrophilic surface: 127.115

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.