MMsINC Database Search


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MMsINC code: MMs00133066

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C)C(Cc1cccnc1)C#N

InChI:

InChI=1/C16H15N3O/c1-12-4-2-6-15(8-12)19-16(20)14(10-17)9-13-5-3-7-18-11-13/h2-8,11,14H,9H2,1H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1316 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.76597	SlogP: 2.71097	Reactive groups: 0

Topological Properties
Globularity: 0.0483218	Sterimol/B1: 2.47473	Sterimol/B2: 3.61799	Sterimol/B3: 4.48567
Sterimol/B4: 5.72705	Sterimol/L: 16.9197

Surface and Volume Properties
Accessible surface: 512.888	Positive charged surface: 316.063	Negative charged surface: 196.825	Volume: 263.875
Hydrophobic surface: 405.434	Hydrophilic surface: 107.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.