MMsINC Database Search


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MMsINC code: MMs02680435

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1nc(ccc1)C)C(Cc1ccccc1)C#N

InChI:

InChI=1/C16H15N3O/c1-12-6-5-9-15(18-12)19-16(20)14(11-17)10-13-7-3-2-4-8-13/h2-9,14H,10H2,1H3,(H,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0042 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.9167	SlogP: 2.71097	Reactive groups: 0

Topological Properties
Globularity: 0.0586677	Sterimol/B1: 2.15763	Sterimol/B2: 3.47331	Sterimol/B3: 4.18695
Sterimol/B4: 6.49479	Sterimol/L: 16.4144

Surface and Volume Properties
Accessible surface: 521.998	Positive charged surface: 299.894	Negative charged surface: 222.104	Volume: 265.75
Hydrophobic surface: 417.951	Hydrophilic surface: 104.047

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.