MMsINC Database Search


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MMsINC code: MMs01675811

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

OC(CNc1nc2c(n1Cc1ccc(cc1)C#N)cccc2)C

InChI:

InChI=1/C18H18N4O/c1-13(23)11-20-18-21-16-4-2-3-5-17(16)22(18)12-15-8-6-14(10-19)7-9-15/h2-9,13,23H,11-12H2,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9972 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.34029	SlogP: 3.01538	Reactive groups: 0

Topological Properties
Globularity: 0.117071	Sterimol/B1: 3.3621	Sterimol/B2: 4.52825	Sterimol/B3: 6.17064
Sterimol/B4: 7.76277	Sterimol/L: 13.6499

Surface and Volume Properties
Accessible surface: 573.274	Positive charged surface: 340.624	Negative charged surface: 232.65	Volume: 307.25
Hydrophobic surface: 383.862	Hydrophilic surface: 189.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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.