MMsINC Database Search


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

MMsINC code: MMs00076533

Type: Neutral
Formula: C₁₀H₁₄N₄O₃

SMILES:

O(CC)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C10H14N4O3/c1-5-17-9-11-7-6(12(9)2)8(15)14(4)10(16)13(7)3/h5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4567 kcal/mol

Physical Properties
Molecular Weight: 238.247 g/mol	logS: -1.66766	SlogP: 0.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0258471	Sterimol/B1: 2.51329	Sterimol/B2: 2.51666	Sterimol/B3: 4.64767
Sterimol/B4: 5.05441	Sterimol/L: 13.7396

Surface and Volume Properties
Accessible surface: 450.171	Positive charged surface: 373.823	Negative charged surface: 76.3476	Volume: 218.875
Hydrophobic surface: 326.821	Hydrophilic surface: 123.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.