MMsINC Database Search


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MMsINC code: MMs00067900

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cnc2c(cccc2)c1Nc1cc(N)ccc1

InChI:

InChI=1/C14H12N4/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0335 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.78688	SlogP: 2.9556	Reactive groups: 0

Topological Properties
Globularity: 0.0273753	Sterimol/B1: 2.24399	Sterimol/B2: 2.8992	Sterimol/B3: 3.33414
Sterimol/B4: 6.06758	Sterimol/L: 14.2398

Surface and Volume Properties
Accessible surface: 450.563	Positive charged surface: 282.123	Negative charged surface: 163.032	Volume: 227.875
Hydrophobic surface: 317.623	Hydrophilic surface: 132.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.