MMsINC Database Search


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

MMsINC code: MMs00062460

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

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

InChI:

InChI=1/C9H11N5O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4H,3H2,1-2H3,(H2,10,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.0374 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -0.96689	SlogP: -0.7234	Reactive groups: 0

Topological Properties
Globularity: 0.0681467	Sterimol/B1: 2.64135	Sterimol/B2: 3.09896	Sterimol/B3: 3.10549
Sterimol/B4: 6.78997	Sterimol/L: 12.0389

Surface and Volume Properties
Accessible surface: 417.685	Positive charged surface: 325.518	Negative charged surface: 92.1676	Volume: 202.625
Hydrophobic surface: 228.055	Hydrophilic surface: 189.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.