MMsINC Database Search


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MMsINC code: MMs02820124

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

[nH]1c(c(nc1-c1ccc(N)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16/h1-14H,22H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7614 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -7.186	SlogP: 4.9929	Reactive groups: 0

Topological Properties
Globularity: 0.0295733	Sterimol/B1: 2.7791	Sterimol/B2: 2.85444	Sterimol/B3: 3.30752
Sterimol/B4: 9.29221	Sterimol/L: 15.5251

Surface and Volume Properties
Accessible surface: 575.878	Positive charged surface: 337.044	Negative charged surface: 238.834	Volume: 314.25
Hydrophobic surface: 494.233	Hydrophilic surface: 81.645

Pharmacophoric Properties
Hydrogen bond donors: 3	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.