MMsINC Database Search


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MMsINC code: MMs01905527

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

Oc1cc(ccc1)\C=N\NC(=O)Cc1n(ccc1)C

InChI:

InChI=1/C14H15N3O2/c1-17-7-3-5-12(17)9-14(19)16-15-10-11-4-2-6-13(18)8-11/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)=69.6295 kcal/mol

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

Topological Properties
Globularity: 0.0597786	Sterimol/B1: 2.2996	Sterimol/B2: 2.81115	Sterimol/B3: 5.04882
Sterimol/B4: 5.87671	Sterimol/L: 16.5147

Surface and Volume Properties
Accessible surface: 525.534	Positive charged surface: 343.88	Negative charged surface: 181.654	Volume: 252.75
Hydrophobic surface: 377.226	Hydrophilic surface: 148.308

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.