MMsINC Database Search


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

MMsINC code: MMs03704588

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

OC(=O)C(N)CCCC\N=C(\N)/c1ccncc1

InChI:

InChI=1/C12H18N4O2/c13-10(12(17)18)3-1-2-6-16-11(14)9-4-7-15-8-5-9/h4-5,7-8,10H,1-3,6,13H2,(H2,14,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8502 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -0.76614	SlogP: 0.3691	Reactive groups: 0

Topological Properties
Globularity: 0.0639341	Sterimol/B1: 3.28788	Sterimol/B2: 3.37714	Sterimol/B3: 4.23015
Sterimol/B4: 5.0578	Sterimol/L: 16.393

Surface and Volume Properties
Accessible surface: 514.096	Positive charged surface: 382.764	Negative charged surface: 131.331	Volume: 244.5
Hydrophobic surface: 294.891	Hydrophilic surface: 219.205

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.