MMsINC Database Search


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MMsINC code: MMs00804632

Type: Neutral
Formula: C₂₃H₁₇N₅

SMILES:

n1c(c2cc(ccc2nc1N\N=C\c1ccccc1C#N)C)-c1ccccc1

InChI:

InChI=1/C23H17N5/c1-16-11-12-21-20(13-16)22(17-7-3-2-4-8-17)27-23(26-21)28-25-15-19-10-6-5-9-18(19)14-24/h2-13,15H,1H3,(H,26,27,28)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.94 kcal/mol

Physical Properties
Molecular Weight: 363.424 g/mol	logS: -7.57822	SlogP: 4.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0136882	Sterimol/B1: 2.40593	Sterimol/B2: 2.66507	Sterimol/B3: 3.19251
Sterimol/B4: 9.27999	Sterimol/L: 18.1063

Surface and Volume Properties
Accessible surface: 636.229	Positive charged surface: 373.405	Negative charged surface: 255.866	Volume: 359
Hydrophobic surface: 510.776	Hydrophilic surface: 125.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.