MMsINC Database Search


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MMsINC code: MMs03418115

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1c2n(cnc2cnc1C=C)Cc1ccccc1

InChI:

InChI=1/C14H12N4/c1-2-13-15-8-12-14(17-13)18(10-16-12)9-11-6-4-3-5-7-11/h2-8,10H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6404 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.43546	SlogP: 2.784	Reactive groups: 0

Topological Properties
Globularity: 0.0955594	Sterimol/B1: 3.02032	Sterimol/B2: 3.09394	Sterimol/B3: 3.80349
Sterimol/B4: 6.61664	Sterimol/L: 13.2664

Surface and Volume Properties
Accessible surface: 463.159	Positive charged surface: 296.701	Negative charged surface: 166.458	Volume: 235.625
Hydrophobic surface: 366.533	Hydrophilic surface: 96.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.