MMsINC Database Search


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MMsINC code: MMs00127853

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c(N)c2c(nc1Nc1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2786 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -4.54909	SlogP: 3.26402	Reactive groups: 0

Topological Properties
Globularity: 0.0323946	Sterimol/B1: 2.14767	Sterimol/B2: 2.54281	Sterimol/B3: 3.60002
Sterimol/B4: 6.62472	Sterimol/L: 14.4136

Surface and Volume Properties
Accessible surface: 478.588	Positive charged surface: 285.873	Negative charged surface: 187.434	Volume: 245.75
Hydrophobic surface: 368.244	Hydrophilic surface: 110.344

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.