MMsINC Database Search


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

MMsINC code: MMs02008839

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C(C(=O)NCCCn1ccnc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H18N4O2/c1-12-15(13-5-2-3-6-14(13)20-12)16(22)17(23)19-7-4-9-21-10-8-18-11-21/h2-3,5-6,8,10-11,20H,4,7,9H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6655 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -2.95999	SlogP: 2.32842	Reactive groups: 0

Topological Properties
Globularity: 0.0297702	Sterimol/B1: 2.17664	Sterimol/B2: 3.40417	Sterimol/B3: 3.62145
Sterimol/B4: 8.43685	Sterimol/L: 18.1935

Surface and Volume Properties
Accessible surface: 591.598	Positive charged surface: 384.544	Negative charged surface: 202.772	Volume: 300.875
Hydrophobic surface: 454.429	Hydrophilic surface: 137.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.