MMsINC Database Search


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

MMsINC code: MMs01746367

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc2c3ncnc(N4CCC(CC4)C(=O)N)c3[nH]c2cc1

InChI:

InChI=1/C17H19N5O2/c1-24-11-2-3-13-12(8-11)14-15(21-13)17(20-9-19-14)22-6-4-10(5-7-22)16(18)23/h2-3,8-10,21H,4-7H2,1H3,(H2,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2539 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.26959	SlogP: 1.8214	Reactive groups: 0

Topological Properties
Globularity: 0.0242704	Sterimol/B1: 3.00252	Sterimol/B2: 3.24356	Sterimol/B3: 3.28471
Sterimol/B4: 7.09815	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 563.184	Positive charged surface: 414.525	Negative charged surface: 142.148	Volume: 301.125
Hydrophobic surface: 365.525	Hydrophilic surface: 197.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.