MMsINC Database Search


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

MMsINC code: MMs02140536

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NN)C

InChI:

InChI=1/C9H12N6O3/c1-13-7-6(8(17)14(2)9(13)18)15(4-11-7)3-5(16)12-10/h4H,3,10H2,1-2H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4093 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.94682	SlogP: -1.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0798817	Sterimol/B1: 2.69682	Sterimol/B2: 2.94729	Sterimol/B3: 3.70223
Sterimol/B4: 6.66025	Sterimol/L: 13.138

Surface and Volume Properties
Accessible surface: 442.559	Positive charged surface: 343.671	Negative charged surface: 98.8877	Volume: 214.625
Hydrophobic surface: 228.055	Hydrophilic surface: 214.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.