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MMsINC code: MMs00917415

Type: Ionized
Formula: C₁₇H₁₉N₆O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C17H18N6O2/c1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17/h1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4297 kcal/mol

Physical Properties
Molecular Weight: 339.379 g/mol	logS: -3.45595	SlogP: 0.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0549833	Sterimol/B1: 2.81477	Sterimol/B2: 3.57713	Sterimol/B3: 4.43179
Sterimol/B4: 6.72853	Sterimol/L: 16.8086

Surface and Volume Properties
Accessible surface: 579.646	Positive charged surface: 471.778	Negative charged surface: 107.868	Volume: 315.25
Hydrophobic surface: 385.893	Hydrophilic surface: 193.753

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00917414
CHEMDIV-ZINC03894808