MMsINC Database Search


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

MMsINC code: MMs01950094

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O(C)c1cc2c([nH]cc2\C=N\Nc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C17H15N5O/c1-23-12-6-7-14-13(8-12)11(9-18-14)10-19-22-17-20-15-4-2-3-5-16(15)21-17/h2-10,18H,1H3,(H2,20,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0199 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -4.36863	SlogP: 3.4988	Reactive groups: 0

Topological Properties
Globularity: 0.00264736	Sterimol/B1: 2.36845	Sterimol/B2: 2.37447	Sterimol/B3: 2.37465
Sterimol/B4: 9.50475	Sterimol/L: 16.2144

Surface and Volume Properties
Accessible surface: 572.643	Positive charged surface: 365.372	Negative charged surface: 200.762	Volume: 292.375
Hydrophobic surface: 408.776	Hydrophilic surface: 163.867

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Ions/Tautomers related molecules: no related molecules available.