MMsINC Database Search


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

MMsINC code: MMs02457939

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

O(\C=N/NC(=O)c1n[nH]c2c1cccc2)CC

InChI:

InChI=1/C11H12N4O2/c1-2-17-7-12-15-11(16)10-8-5-3-4-6-9(8)13-14-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6968 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -2.805	SlogP: 1.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0066193	Sterimol/B1: 2.37464	Sterimol/B2: 2.37584	Sterimol/B3: 2.81472
Sterimol/B4: 5.44823	Sterimol/L: 15.895

Surface and Volume Properties
Accessible surface: 471.634	Positive charged surface: 299.126	Negative charged surface: 165.708	Volume: 216.125
Hydrophobic surface: 293.985	Hydrophilic surface: 177.649

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.