MMsINC Database Search


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MMsINC code: MMs03191108

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

n1c(cc(-c2cccnc2)c(C#N)c1N)-c1ccccc1

InChI:

InChI=1/C17H12N4/c18-10-15-14(13-7-4-8-20-11-13)9-16(21-17(15)19)12-5-2-1-3-6-12/h1-9,11H,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4299 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -4.07323	SlogP: 3.26448	Reactive groups: 0

Topological Properties
Globularity: 0.0282658	Sterimol/B1: 2.79115	Sterimol/B2: 3.32895	Sterimol/B3: 3.35588
Sterimol/B4: 7.05134	Sterimol/L: 14.5233

Surface and Volume Properties
Accessible surface: 503.892	Positive charged surface: 292.826	Negative charged surface: 201.096	Volume: 267
Hydrophobic surface: 352.244	Hydrophilic surface: 151.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.