MMsINC Database Search


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MMsINC code: MMs03242127

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

n1c(cc(-c2ccccc2)c(C#N)c1N)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9882 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -4.04203	SlogP: 3.26448	Reactive groups: 0

Topological Properties
Globularity: 0.034379	Sterimol/B1: 3.00543	Sterimol/B2: 3.07891	Sterimol/B3: 3.08512
Sterimol/B4: 7.51876	Sterimol/L: 14.6152

Surface and Volume Properties
Accessible surface: 509.677	Positive charged surface: 296.389	Negative charged surface: 209.315	Volume: 267.375
Hydrophobic surface: 359.757	Hydrophilic surface: 149.92

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.