MMsINC Database Search


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

MMsINC code: MMs00124944

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(NCc1ccccc1)c1cc2nccnc2cc1

InChI:

InChI=1/C16H13N3O/c20-16(19-11-12-4-2-1-3-5-12)13-6-7-14-15(10-13)18-9-8-17-14/h1-10H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.845 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.59811	SlogP: 2.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0461795	Sterimol/B1: 3.02141	Sterimol/B2: 3.61709	Sterimol/B3: 3.61967
Sterimol/B4: 5.44434	Sterimol/L: 16.5154

Surface and Volume Properties
Accessible surface: 506.445	Positive charged surface: 314.441	Negative charged surface: 192.004	Volume: 256.25
Hydrophobic surface: 415.797	Hydrophilic surface: 90.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.