MMsINC Database Search


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

MMsINC code: MMs00037506

Type: Neutral
Formula: C₁₁H₁₇N₅O₄

SMILES:

O=C1N(CC(=O)N)C(=O)N2C1CN(CC2)C(=O)CNC

InChI:

InChI=1/C11H17N5O4/c1-13-4-9(18)14-2-3-15-7(5-14)10(19)16(11(15)20)6-8(12)17/h7,13H,2-6H2,1H3,(H2,12,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7351 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -0.18942	SlogP: -2.8339	Reactive groups: 0

Topological Properties
Globularity: 0.0591841	Sterimol/B1: 3.19272	Sterimol/B2: 3.67664	Sterimol/B3: 4.05349
Sterimol/B4: 4.16086	Sterimol/L: 16.6305

Surface and Volume Properties
Accessible surface: 500.343	Positive charged surface: 381.75	Negative charged surface: 118.593	Volume: 249.75
Hydrophobic surface: 259.525	Hydrophilic surface: 240.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.