MMsINC Database Search


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

MMsINC code: MMs02424296

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

OC1C(O)C(n2c3N=C(NC(=O)c3nc2)N)CC1CO

InChI:

InChI=1/C11H15N5O4/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h3-5,7-8,17-19H,1-2H2,(H3,12,14,15,20)/t4-,5+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5875 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.92039	SlogP: -2.0567	Reactive groups: 0

Topological Properties
Globularity: 0.121458	Sterimol/B1: 2.30147	Sterimol/B2: 3.51218	Sterimol/B3: 4.29935
Sterimol/B4: 5.9735	Sterimol/L: 14.2443

Surface and Volume Properties
Accessible surface: 476.958	Positive charged surface: 345.533	Negative charged surface: 131.425	Volume: 236.625
Hydrophobic surface: 167.051	Hydrophilic surface: 309.907

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.