MMsINC Database Search


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

MMsINC code: MMs00599764

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(NN=C1CCCC1)c1cccnc1

InChI:

InChI=1/C11H13N3O/c15-11(9-4-3-7-12-8-9)14-13-10-5-1-2-6-10/h3-4,7-8H,1-2,5-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9558 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -1.12713	SlogP: 1.7414	Reactive groups: 0

Topological Properties
Globularity: 0.0205237	Sterimol/B1: 2.74135	Sterimol/B2: 2.92921	Sterimol/B3: 3.81891
Sterimol/B4: 3.84355	Sterimol/L: 14.3536

Surface and Volume Properties
Accessible surface: 425.984	Positive charged surface: 296.219	Negative charged surface: 129.765	Volume: 201.625
Hydrophobic surface: 347.88	Hydrophilic surface: 78.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.