MMsINC Database Search


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

MMsINC code: MMs03203428

Type: Ionized
Formula: C₈H₁₁N₄O₃-

SMILES:

O=C([O-])c1n(cnc1N(C(=O)NC)C)C

InChI:

InChI=1/C8H12N4O3/c1-9-8(15)12(3)6-5(7(13)14)11(2)4-10-6/h4H,1-3H3,(H,9,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.73186 kcal/mol

Physical Properties
Molecular Weight: 211.201 g/mol	logS: -0.51446	SlogP: -1.0816	Reactive groups: 0

Topological Properties
Globularity: 0.0335162	Sterimol/B1: 2.60048	Sterimol/B2: 2.77996	Sterimol/B3: 3.57382
Sterimol/B4: 4.88413	Sterimol/L: 12.7327

Surface and Volume Properties
Accessible surface: 402.378	Positive charged surface: 308.107	Negative charged surface: 94.2706	Volume: 189
Hydrophobic surface: 264.231	Hydrophilic surface: 138.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03203427
PUBCHEM-ZINC05115458