MMsINC Database Search


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MMsINC code: MMs01432342

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1nc(NCc2ccncc2)c2c(cccc2)c1C

InChI:

InChI=1/C15H14N4/c1-11-13-4-2-3-5-14(13)15(19-18-11)17-10-12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5277 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.92831	SlogP: 3.21172	Reactive groups: 0

Topological Properties
Globularity: 0.0625501	Sterimol/B1: 2.44562	Sterimol/B2: 3.62225	Sterimol/B3: 3.62344
Sterimol/B4: 7.15913	Sterimol/L: 14.2211

Surface and Volume Properties
Accessible surface: 487.313	Positive charged surface: 305.865	Negative charged surface: 170.827	Volume: 248.375
Hydrophobic surface: 417.387	Hydrophilic surface: 69.926

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.