MMsINC Database Search


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

MMsINC code: MMs03791580

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N(Cc1ccccc1)Cc1[nH]ccn1)c1nc2c(cc1)cncc2

InChI:

InChI=1/C20H17N5O/c26-20(18-7-6-16-12-21-9-8-17(16)24-18)25(14-19-22-10-11-23-19)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.654 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -2.88018	SlogP: 3.7283	Reactive groups: 0

Topological Properties
Globularity: 0.126151	Sterimol/B1: 2.7877	Sterimol/B2: 4.01	Sterimol/B3: 4.86563
Sterimol/B4: 7.76814	Sterimol/L: 14.9502

Surface and Volume Properties
Accessible surface: 561.657	Positive charged surface: 369.344	Negative charged surface: 186.843	Volume: 326
Hydrophobic surface: 465.417	Hydrophilic surface: 96.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.