MMsINC Database Search


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MMsINC code: MMs01747661

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)nc(nc2)N

InChI:

InChI=1/C18H13N5/c19-18-20-11-14-17(23-18)22-16(13-9-5-2-6-10-13)15(21-14)12-7-3-1-4-8-12/h1-11H,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2771 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -5.93698	SlogP: 3.336	Reactive groups: 0

Topological Properties
Globularity: 0.0541835	Sterimol/B1: 2.78088	Sterimol/B2: 2.99562	Sterimol/B3: 3.61938
Sterimol/B4: 8.41076	Sterimol/L: 14.3733

Surface and Volume Properties
Accessible surface: 521.786	Positive charged surface: 329.053	Negative charged surface: 187.984	Volume: 284.375
Hydrophobic surface: 364.533	Hydrophilic surface: 157.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.