MMsINC Database Search


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MMsINC code: MMs01408140

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

[nH]1nc(nc1-c1ncccc1)Cc1ccccc1

InChI:

InChI=1/C14H12N4/c1-2-6-11(7-3-1)10-13-16-14(18-17-13)12-8-4-5-9-15-12/h1-9H,10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5434 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.01445	SlogP: 2.45747	Reactive groups: 0

Topological Properties
Globularity: 0.083426	Sterimol/B1: 2.17502	Sterimol/B2: 3.28824	Sterimol/B3: 5.0805
Sterimol/B4: 5.33575	Sterimol/L: 14.3745

Surface and Volume Properties
Accessible surface: 478.34	Positive charged surface: 302.255	Negative charged surface: 176.085	Volume: 232.875
Hydrophobic surface: 399.056	Hydrophilic surface: 79.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.