MMsINC Database Search


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

MMsINC code: MMs03106345

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C)c1cc(Nc2nc3N(C(=O)C(=Nc3cn2)C)c2ccccc2)ccc1

InChI:

InChI=1/C20H17N5O2/c1-13-19(26)25(15-8-4-3-5-9-15)18-17(22-13)12-21-20(24-18)23-14-7-6-10-16(11-14)27-2/h3-12H,1-2H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.283 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.40324	SlogP: 3.9995	Reactive groups: 0

Topological Properties
Globularity: 0.0492846	Sterimol/B1: 2.34255	Sterimol/B2: 3.04241	Sterimol/B3: 4.04699
Sterimol/B4: 9.93043	Sterimol/L: 15.567

Surface and Volume Properties
Accessible surface: 619.372	Positive charged surface: 416.905	Negative charged surface: 202.468	Volume: 336
Hydrophobic surface: 520.741	Hydrophilic surface: 98.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.