MMsINC Database Search


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MMsINC code: MMs03449313

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

n1c(Nc2c(cc(cc2C)C#N)C)c(cnc1Nc1ccc(cc1)C#N)C

InChI:

InChI=1/C21H18N6/c1-13-8-17(11-23)9-14(2)19(13)26-20-15(3)12-24-21(27-20)25-18-6-4-16(10-22)5-7-18/h4-9,12H,1-3H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0483 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -5.62465	SlogP: 4.63243	Reactive groups: 0

Topological Properties
Globularity: 0.116391	Sterimol/B1: 2.49735	Sterimol/B2: 5.05334	Sterimol/B3: 6.60171
Sterimol/B4: 7.54981	Sterimol/L: 17.8776

Surface and Volume Properties
Accessible surface: 633.424	Positive charged surface: 370.889	Negative charged surface: 262.535	Volume: 352.75
Hydrophobic surface: 438.324	Hydrophilic surface: 195.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.