MMsINC Database Search


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

MMsINC code: MMs02107910

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(Nc1nc(ncc1)-c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14N4O/c1-12-2-4-14(5-3-12)17(22)21-15-8-11-19-16(20-15)13-6-9-18-10-7-13/h2-11H,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7938 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.47043	SlogP: 3.09932	Reactive groups: 0

Topological Properties
Globularity: 0.00277998	Sterimol/B1: 2.24046	Sterimol/B2: 2.52255	Sterimol/B3: 4.54199
Sterimol/B4: 6.25181	Sterimol/L: 17.3537

Surface and Volume Properties
Accessible surface: 534.97	Positive charged surface: 347.286	Negative charged surface: 182.824	Volume: 279.625
Hydrophobic surface: 456.715	Hydrophilic surface: 78.255

Pharmacophoric Properties
Hydrogen bond donors: 1	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.