MMsINC Database Search


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MMsINC code: MMs02610608

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NC1CC1)-c1cccnc1

InChI:

InChI=1/C18H16N4/c1-2-5-13(6-3-1)18-21-16(14-7-4-10-19-12-14)11-17(22-18)20-15-8-9-15/h1-7,10-12,15H,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4399 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.77054	SlogP: 3.7799	Reactive groups: 0

Topological Properties
Globularity: 0.0189229	Sterimol/B1: 2.72089	Sterimol/B2: 2.91879	Sterimol/B3: 3.81977
Sterimol/B4: 9.21515	Sterimol/L: 14.5379

Surface and Volume Properties
Accessible surface: 551.698	Positive charged surface: 336.902	Negative charged surface: 203.724	Volume: 290.125
Hydrophobic surface: 440.738	Hydrophilic surface: 110.96

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.