MMsINC Database Search


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MMsINC code: MMs03167430

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1c2c(ccc1N\N=C\c1ccncc1)cccc2

InChI:

InChI=1/C15H12N4/c1-2-4-14-13(3-1)5-6-15(18-14)19-17-11-12-7-9-16-10-8-12/h1-11H,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4697 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -2.64857	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 3.12803e-07	Sterimol/B1: 2.09891	Sterimol/B2: 2.10136	Sterimol/B3: 3.44907
Sterimol/B4: 6.14485	Sterimol/L: 16.1832

Surface and Volume Properties
Accessible surface: 491.668	Positive charged surface: 311.74	Negative charged surface: 174.393	Volume: 247.375
Hydrophobic surface: 408.271	Hydrophilic surface: 83.397

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.