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MMsINC code: MMs01753722

Type: Tautomer
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N\N=C/c1ccc(N(C)C)cc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C17H17N5O/c1-22(2)14-6-3-12(4-7-14)10-20-21-17(23)13-5-8-15-16(9-13)19-11-18-15/h3-11H,1-2H3,(H,18,19)(H,21,23)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.746 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.88526	SlogP: 2.3928	Reactive groups: 0

Topological Properties
Globularity: 0.0293516	Sterimol/B1: 2.30197	Sterimol/B2: 2.52814	Sterimol/B3: 3.75046
Sterimol/B4: 8.41848	Sterimol/L: 16.5042

Surface and Volume Properties
Accessible surface: 555.093	Positive charged surface: 390.941	Negative charged surface: 164.152	Volume: 296
Hydrophobic surface: 419.108	Hydrophilic surface: 135.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01753721
IBS-ZINC00549833