MMsINC Database Search


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

MMsINC code: MMs00969170

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H15N3O/c1-11-7-9-13(10-8-11)16-14-15(12-5-3-2-4-6-12)19-18(22)17(14)21-20-16/h2-10,15H,1H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4387 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.87937	SlogP: 3.31342	Reactive groups: 0

Topological Properties
Globularity: 0.156223	Sterimol/B1: 3.41652	Sterimol/B2: 3.83902	Sterimol/B3: 5.52266
Sterimol/B4: 5.70193	Sterimol/L: 13.719

Surface and Volume Properties
Accessible surface: 510.305	Positive charged surface: 291.242	Negative charged surface: 219.063	Volume: 280.375
Hydrophobic surface: 365.159	Hydrophilic surface: 145.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.