MMsINC Database Search


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MMsINC code: MMs03207334

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c2c(cccc2)c(N\N=C(/C)\c2ccccc2)c2c1cccc2

InChI:

InChI=1/C21H17N3/c1-15(16-9-3-2-4-10-16)23-24-21-17-11-5-7-13-19(17)22-20-14-8-6-12-18(20)21/h2-14H,1H3,(H,22,24)/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.455 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.74829	SlogP: 5.2241	Reactive groups: 0

Topological Properties
Globularity: 0.0332329	Sterimol/B1: 2.18708	Sterimol/B2: 2.97672	Sterimol/B3: 3.95294
Sterimol/B4: 9.29672	Sterimol/L: 14.361

Surface and Volume Properties
Accessible surface: 549.748	Positive charged surface: 298.207	Negative charged surface: 241.497	Volume: 312.5
Hydrophobic surface: 506.617	Hydrophilic surface: 43.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.