MMsINC Database Search


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MMsINC code: MMs01195076

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(N(Cc1cccnc1)c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H17N3O/c25-21(20-13-17-8-4-5-11-19(17)23-20)24(18-9-2-1-3-10-18)15-16-7-6-12-22-14-16/h1-14,23H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.485 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.20146	SlogP: 4.6763	Reactive groups: 0

Topological Properties
Globularity: 0.0863383	Sterimol/B1: 3.31022	Sterimol/B2: 3.69146	Sterimol/B3: 4.00311
Sterimol/B4: 7.60844	Sterimol/L: 16.027

Surface and Volume Properties
Accessible surface: 555.55	Positive charged surface: 320.757	Negative charged surface: 229.391	Volume: 317.5
Hydrophobic surface: 502.033	Hydrophilic surface: 53.517

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.