MMsINC Database Search


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MMsINC code: MMs02506745

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)/C(/NC1Cc1ccccc1)=N\C#N

InChI:

InChI=1/C21H19N5O/c22-14-24-21-25-19(12-15-6-2-1-3-7-15)20(27)26(21)11-10-16-13-23-18-9-5-4-8-17(16)18/h1-9,13,19,23H,10-12H2,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.62 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.51123	SlogP: 2.59052	Reactive groups: 0

Topological Properties
Globularity: 0.0303614	Sterimol/B1: 2.66062	Sterimol/B2: 3.61208	Sterimol/B3: 4.54037
Sterimol/B4: 6.79235	Sterimol/L: 18.8584

Surface and Volume Properties
Accessible surface: 636.263	Positive charged surface: 359.432	Negative charged surface: 271.766	Volume: 349.25
Hydrophobic surface: 456.552	Hydrophilic surface: 179.711

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.