MMsINC Database Search


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

MMsINC code: MMs00838078

Type: Neutral
Formula: C₁₄H₁₃N₅O₃

SMILES:

O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NCC(O)=O

InChI:

InChI=1/C14H13N5O3/c20-10(21)6-15-14-17-12-11(13(22)18-14)19(8-16-12)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,21)(H2,15,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.12516 kcal/mol

Physical Properties
Molecular Weight: 299.29 g/mol	logS: -2.75882	SlogP: 0.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0773749	Sterimol/B1: 2.34569	Sterimol/B2: 3.04602	Sterimol/B3: 4.97669
Sterimol/B4: 6.38477	Sterimol/L: 16.2636

Surface and Volume Properties
Accessible surface: 513.538	Positive charged surface: 324.906	Negative charged surface: 188.632	Volume: 264
Hydrophobic surface: 267.705	Hydrophilic surface: 245.833

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838079
CHEMDIV-ZINC00198217