MMsINC Database Search


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

MMsINC code: MMs00082386

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C16H15N3O/c1-11(12-5-3-2-4-6-12)19-16(20)13-7-8-14-15(9-13)18-10-17-14/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.298 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.04582	SlogP: 3.1494	Reactive groups: 0

Topological Properties
Globularity: 0.0517093	Sterimol/B1: 2.2182	Sterimol/B2: 2.30479	Sterimol/B3: 4.73921
Sterimol/B4: 6.3366	Sterimol/L: 16.2127

Surface and Volume Properties
Accessible surface: 511.204	Positive charged surface: 305.893	Negative charged surface: 205.311	Volume: 260.875
Hydrophobic surface: 402.24	Hydrophilic surface: 108.964

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.