MMsINC Database Search


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

MMsINC code: MMs02430641

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C(=CC(=NC1=O)N)C

InChI:

InChI=1/C10H15N3O4/c1-5-2-8(11)12-10(16)13(5)9-3-6(15)7(4-14)17-9/h2,6-7,9,14-15H,3-4H2,1H3,(H2,11,12,16)/t6-,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7938 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.78288	SlogP: -0.8488	Reactive groups: 0

Topological Properties
Globularity: 0.142102	Sterimol/B1: 2.11744	Sterimol/B2: 2.77869	Sterimol/B3: 4.50682
Sterimol/B4: 5.9567	Sterimol/L: 12.796

Surface and Volume Properties
Accessible surface: 436.755	Positive charged surface: 301.061	Negative charged surface: 135.694	Volume: 213.625
Hydrophobic surface: 202.441	Hydrophilic surface: 234.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.