MMsINC Database Search


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MMsINC code: MMs01685126

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc(ccc1)C#N

InChI:

InChI=1/C17H16N4O/c18-13-14-4-3-5-15(12-14)17(22)21-10-8-20(9-11-21)16-6-1-2-7-19-16/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.337 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.69966	SlogP: 1.91568	Reactive groups: 0

Topological Properties
Globularity: 0.0894931	Sterimol/B1: 3.95521	Sterimol/B2: 4.35662	Sterimol/B3: 4.55134
Sterimol/B4: 4.72676	Sterimol/L: 15.4235

Surface and Volume Properties
Accessible surface: 534.59	Positive charged surface: 345.331	Negative charged surface: 189.259	Volume: 284.375
Hydrophobic surface: 401.452	Hydrophilic surface: 133.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.