MMsINC Database Search


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MMsINC code: MMs00531237

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

[nH]1c2c(cccc2)c(\C=N\CCc2ccncc2)c1C

InChI:

InChI=1/C17H17N3/c1-13-16(15-4-2-3-5-17(15)20-13)12-19-11-8-14-6-9-18-10-7-14/h2-7,9-10,12,20H,8,11H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8858 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -2.66028	SlogP: 3.53289	Reactive groups: 0

Topological Properties
Globularity: 0.0209788	Sterimol/B1: 2.37734	Sterimol/B2: 2.81594	Sterimol/B3: 3.08068
Sterimol/B4: 7.63854	Sterimol/L: 16.787

Surface and Volume Properties
Accessible surface: 534.459	Positive charged surface: 360.033	Negative charged surface: 168.612	Volume: 274.375
Hydrophobic surface: 475.11	Hydrophilic surface: 59.349

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.