MMsINC Database Search


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MMsINC code: MMs03109460

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1c(nc2c(cccc2)c1NC)-c1cccnc1

InChI:

InChI=1/C14H12N4/c1-15-14-11-6-2-3-7-12(11)17-13(18-14)10-5-4-8-16-9-10/h2-9H,1H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3886 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.66966	SlogP: 2.7335	Reactive groups: 0

Topological Properties
Globularity: 0.00568832	Sterimol/B1: 2.34416	Sterimol/B2: 2.37484	Sterimol/B3: 2.37515
Sterimol/B4: 8.52608	Sterimol/L: 14.0935

Surface and Volume Properties
Accessible surface: 457.997	Positive charged surface: 312.255	Negative charged surface: 133.239	Volume: 233.875
Hydrophobic surface: 393.1	Hydrophilic surface: 64.897

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.