MMsINC Database Search


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MMsINC code: MMs01744937

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NC(CC)C)-c1ccncc1

InChI:

InChI=1/C17H18N4/c1-3-12(2)19-17-14-6-4-5-7-15(14)20-16(21-17)13-8-10-18-11-9-13/h4-12H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4443 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.52585	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0994849	Sterimol/B1: 2.07236	Sterimol/B2: 3.90279	Sterimol/B3: 5.53118
Sterimol/B4: 8.70343	Sterimol/L: 13.7432

Surface and Volume Properties
Accessible surface: 532.111	Positive charged surface: 355.391	Negative charged surface: 166.286	Volume: 285.875
Hydrophobic surface: 443.1	Hydrophilic surface: 89.011

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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Ions/Tautomers related molecules: no related molecules available.