MMsINC Database Search


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

MMsINC code: MMs03075960

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(CC1n1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C11H15N5O4/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(3-18)20-7/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1578 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.1463	SlogP: -1.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0843074	Sterimol/B1: 2.14495	Sterimol/B2: 2.70555	Sterimol/B3: 4.04542
Sterimol/B4: 6.76651	Sterimol/L: 13.2437

Surface and Volume Properties
Accessible surface: 487.798	Positive charged surface: 359.931	Negative charged surface: 127.866	Volume: 240.375
Hydrophobic surface: 191.832	Hydrophilic surface: 295.966

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.