MMsINC Database Search


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MMsINC code: MMs03285807

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1ccccc1NCn1c2c(nc1)cccc2

InChI:

InChI=1/C13H12N4/c1-2-6-12-11(5-1)15-9-17(12)10-16-13-7-3-4-8-14-13/h1-9H,10H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.037 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.04801	SlogP: 2.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0713099	Sterimol/B1: 3.14734	Sterimol/B2: 3.28802	Sterimol/B3: 3.58546
Sterimol/B4: 5.9022	Sterimol/L: 14.4552

Surface and Volume Properties
Accessible surface: 451.614	Positive charged surface: 287.558	Negative charged surface: 164.056	Volume: 224
Hydrophobic surface: 377.205	Hydrophilic surface: 74.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.