MMsINC Database Search


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

MMsINC code: MMs00269114

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)NCCO)C

InChI:

InChI=1/C12H17N5O3/c1-7(2)6-17-8-9(14-11(17)13-4-5-18)16(3)12(20)15-10(8)19/h18H,1,4-6H2,2-3H3,(H,13,14)(H,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.3701 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -1.50316	SlogP: 0.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0837192	Sterimol/B1: 2.20112	Sterimol/B2: 2.34982	Sterimol/B3: 3.94399
Sterimol/B4: 8.67403	Sterimol/L: 13.5567

Surface and Volume Properties
Accessible surface: 495.265	Positive charged surface: 372.131	Negative charged surface: 123.134	Volume: 258
Hydrophobic surface: 268.195	Hydrophilic surface: 227.07

Pharmacophoric Properties
Hydrogen bond donors: 3	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.