MMsINC Database Search


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

MMsINC code: MMs03500513

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2cc(N)ccc2n1)c1ccc(N)cc1

InChI:

InChI=1/C20H17N5O/c21-14-5-1-13(2-6-14)20(26)23-16-8-3-12(4-9-16)19-24-17-10-7-15(22)11-18(17)25-19/h1-11H,21-22H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.529 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.90199	SlogP: 3.6466	Reactive groups: 0

Topological Properties
Globularity: 0.00567223	Sterimol/B1: 2.20381	Sterimol/B2: 3.0689	Sterimol/B3: 3.35686
Sterimol/B4: 4.94728	Sterimol/L: 21.8514

Surface and Volume Properties
Accessible surface: 615.734	Positive charged surface: 369.449	Negative charged surface: 246.286	Volume: 327.375
Hydrophobic surface: 420.363	Hydrophilic surface: 195.371

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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.