MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00091614

Type: Neutral
Formula: C₁₇H₁₇N₅O₃

SMILES:

O1CCOc2c1cc(N1C(=O)CN=C1Nc1nc(cc(n1)C)C)cc2

InChI:

InChI=1/C17H17N5O3/c1-10-7-11(2)20-16(19-10)21-17-18-9-15(23)22(17)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5296 kcal/mol

Physical Properties
Molecular Weight: 339.355 g/mol	logS: -4.15796	SlogP: 1.67934	Reactive groups: 0

Topological Properties
Globularity: 0.0659638	Sterimol/B1: 3.20828	Sterimol/B2: 4.69962	Sterimol/B3: 4.80622
Sterimol/B4: 6.75847	Sterimol/L: 16.2623

Surface and Volume Properties
Accessible surface: 601.129	Positive charged surface: 427.834	Negative charged surface: 173.296	Volume: 311.25
Hydrophobic surface: 488.943	Hydrophilic surface: 112.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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:

Ions/Tautomers related molecules: no related molecules available.