MMsINC Database Search


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

MMsINC code: MMs03215448

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1N(C)C(C)=C(C=C1C#N)c1ccncc1

InChI:

InChI=1/C13H11N3O/c1-9-12(10-3-5-15-6-4-10)7-11(8-14)13(17)16(9)2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6872 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -1.79682	SlogP: 1.73458	Reactive groups: 0

Topological Properties
Globularity: 0.114906	Sterimol/B1: 2.11597	Sterimol/B2: 2.96589	Sterimol/B3: 3.61864
Sterimol/B4: 8.10897	Sterimol/L: 11.7825

Surface and Volume Properties
Accessible surface: 433.98	Positive charged surface: 288.448	Negative charged surface: 145.532	Volume: 217.75
Hydrophobic surface: 302.472	Hydrophilic surface: 131.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.