MMsINC Database Search


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

MMsINC code: MMs00533966

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCCC#N)C

InChI:

InChI=1/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)6-4-3-5-12/h7H,3-4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.3086 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.14939	SlogP: 1.09508	Reactive groups: 0

Topological Properties
Globularity: 0.0741278	Sterimol/B1: 2.99191	Sterimol/B2: 3.55745	Sterimol/B3: 3.61974
Sterimol/B4: 6.63985	Sterimol/L: 13.5966

Surface and Volume Properties
Accessible surface: 458.35	Positive charged surface: 351.12	Negative charged surface: 107.229	Volume: 226.875
Hydrophobic surface: 289.496	Hydrophilic surface: 168.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.