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MMsINC code: MMs00548147

Type: Tautomer
Formula: C₁₁H₁₄N₄

SMILES:

n1cn(nc1)CCC(N)c1ccccc1

InChI:

InChI=1/C11H14N4/c12-11(10-4-2-1-3-5-10)6-7-15-9-13-8-14-15/h1-5,8-9,11H,6-7,12H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6581 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -1.53842	SlogP: 1.7301	Reactive groups: 0

Topological Properties
Globularity: 0.123071	Sterimol/B1: 3.26337	Sterimol/B2: 3.29533	Sterimol/B3: 4.14519
Sterimol/B4: 5.13451	Sterimol/L: 13.3447

Surface and Volume Properties
Accessible surface: 434.972	Positive charged surface: 302.215	Negative charged surface: 132.757	Volume: 207.375
Hydrophobic surface: 313.926	Hydrophilic surface: 121.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00548146
CHEMBLOCK-ZINC04343557