MMsINC Database Search


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MMsINC code: MMs03077061

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(N)c2CC(CCc2nc1N)Cc1ccccc1

InChI:

InChI=1/C15H18N4/c16-14-12-9-11(8-10-4-2-1-3-5-10)6-7-13(12)18-15(17)19-14/h1-5,11H,6-9H2,(H4,16,17,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.44756 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.74869	SlogP: 1.98851	Reactive groups: 0

Topological Properties
Globularity: 0.0987351	Sterimol/B1: 3.00727	Sterimol/B2: 3.56659	Sterimol/B3: 4.14191
Sterimol/B4: 6.09998	Sterimol/L: 14.1673

Surface and Volume Properties
Accessible surface: 482.678	Positive charged surface: 336.554	Negative charged surface: 146.124	Volume: 255.875
Hydrophobic surface: 314.323	Hydrophilic surface: 168.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.