MMsINC Database Search


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

MMsINC code: MMs03809874

Type: Neutral
Formula: C₁₁H₁₇N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)C(CCCO)CCO)N

InChI:

InChI=1/C11H17N5O3/c12-11-14-9-8(10(19)15-11)13-6-16(9)7(3-5-18)2-1-4-17/h6-7,17-18H,1-5H2,(H3,12,14,15,19)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5101 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -1.3013	SlogP: -0.6358	Reactive groups: 0

Topological Properties
Globularity: 0.193819	Sterimol/B1: 2.24508	Sterimol/B2: 4.49509	Sterimol/B3: 5.45356
Sterimol/B4: 6.28463	Sterimol/L: 13.8466

Surface and Volume Properties
Accessible surface: 487.445	Positive charged surface: 359.548	Negative charged surface: 127.897	Volume: 242.375
Hydrophobic surface: 197.948	Hydrophilic surface: 289.497

Pharmacophoric Properties
Hydrogen bond donors: 4	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.