MMsINC Database Search


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MMsINC code: MMs02318228

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(N\N=C\C=C(/CCC=C(C)C)\C)c1ccncc1

InChI:

InChI=1/C16H21N3O/c1-13(2)5-4-6-14(3)7-12-18-19-16(20)15-8-10-17-11-9-15/h5,7-12H,4,6H2,1-3H3,(H,19,20)/b14-7+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0361 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.523	SlogP: 3.4899	Reactive groups: 0

Topological Properties
Globularity: 0.0243724	Sterimol/B1: 2.35499	Sterimol/B2: 2.43822	Sterimol/B3: 4.12405
Sterimol/B4: 6.83846	Sterimol/L: 19.1895

Surface and Volume Properties
Accessible surface: 579.575	Positive charged surface: 388.191	Negative charged surface: 191.384	Volume: 289.75
Hydrophobic surface: 468.305	Hydrophilic surface: 111.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.