MMsINC Database Search


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

MMsINC code: MMs03002628

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(Nc1ccncc1)CCC(=O)Nc1ccncc1

InChI:

InChI=1/C14H14N4O2/c19-13(17-11-3-7-15-8-4-11)1-2-14(20)18-12-5-9-16-10-6-12/h3-10H,1-2H2,(H,15,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0129 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -0.83096	SlogP: 1.834	Reactive groups: 0

Topological Properties
Globularity: 0.0106328	Sterimol/B1: 2.67322	Sterimol/B2: 2.79809	Sterimol/B3: 2.88929
Sterimol/B4: 5.23168	Sterimol/L: 17.7303

Surface and Volume Properties
Accessible surface: 515.944	Positive charged surface: 385.819	Negative charged surface: 130.125	Volume: 253.25
Hydrophobic surface: 401.644	Hydrophilic surface: 114.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.