MMsINC Database Search


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

MMsINC code: MMs00917222

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NNC(=O)c2c1cc(N1CCCC1)cc2

InChI:

InChI=1/C12H13N3O2/c16-11-9-4-3-8(15-5-1-2-6-15)7-10(9)12(17)14-13-11/h3-4,7H,1-2,5-6H2,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.568 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.41769	SlogP: 0.675	Reactive groups: 0

Topological Properties
Globularity: 0.030549	Sterimol/B1: 2.24412	Sterimol/B2: 2.74512	Sterimol/B3: 3.4435
Sterimol/B4: 6.15522	Sterimol/L: 13.0426

Surface and Volume Properties
Accessible surface: 418.845	Positive charged surface: 281	Negative charged surface: 137.844	Volume: 211
Hydrophobic surface: 244.218	Hydrophilic surface: 174.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.