MMsINC Database Search


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MMsINC code: MMs03741408

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)Cc1n(ccc1)C

InChI:

InChI=1/C14H15N3O2/c1-17-8-2-3-12(17)9-14(19)16-15-10-11-4-6-13(18)7-5-11/h2-8,10,18H,9H2,1H3,(H,16,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8259 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -1.72782	SlogP: 1.78267	Reactive groups: 0

Topological Properties
Globularity: 0.0587757	Sterimol/B1: 2.27424	Sterimol/B2: 3.24002	Sterimol/B3: 4.58343
Sterimol/B4: 5.91194	Sterimol/L: 16.4583

Surface and Volume Properties
Accessible surface: 524.177	Positive charged surface: 343.211	Negative charged surface: 180.966	Volume: 254.25
Hydrophobic surface: 376.231	Hydrophilic surface: 147.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.