MMsINC Database Search


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MMsINC code: MMs03051582

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(c2CCNc2nc1N)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H16N4/c19-18-21-16(15-10-11-20-17(15)22-18)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6074 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -5.72351	SlogP: 3.36077	Reactive groups: 0

Topological Properties
Globularity: 0.0241642	Sterimol/B1: 2.68623	Sterimol/B2: 2.99033	Sterimol/B3: 4.58855
Sterimol/B4: 5.50697	Sterimol/L: 16.1656

Surface and Volume Properties
Accessible surface: 536.837	Positive charged surface: 329.585	Negative charged surface: 192.587	Volume: 282.875
Hydrophobic surface: 366.949	Hydrophilic surface: 169.888

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.