MMsINC Database Search


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MMsINC code: MMs02894102

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1n(c2nc3c(cccc3)c(Nc3ccc(cc3)C)c2c1C)C

InChI:

InChI=1/C19H18N4/c1-12-8-10-14(11-9-12)20-18-15-6-4-5-7-16(15)21-19-17(18)13(2)22-23(19)3/h4-11H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.859 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -5.79484	SlogP: 4.84114	Reactive groups: 0

Topological Properties
Globularity: 0.151809	Sterimol/B1: 2.54904	Sterimol/B2: 5.27655	Sterimol/B3: 5.5328
Sterimol/B4: 6.65071	Sterimol/L: 14.4167

Surface and Volume Properties
Accessible surface: 549.45	Positive charged surface: 359.643	Negative charged surface: 182.934	Volume: 305.875
Hydrophobic surface: 504.896	Hydrophilic surface: 44.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.