MMsINC Database Search


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

MMsINC code: MMs02101993

Type: Neutral
Formula: C₁₂H₁₂N₄O₂

SMILES:

O(C)c1cc(-n2cnc(C#N)c2N)ccc1OC

InChI:

InChI=1/C12H12N4O2/c1-17-10-4-3-8(5-11(10)18-2)16-7-15-9(6-13)12(16)14/h3-5,7H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.968 kcal/mol

Physical Properties
Molecular Weight: 244.254 g/mol	logS: -2.34372	SlogP: 1.34338	Reactive groups: 0

Topological Properties
Globularity: 0.0651599	Sterimol/B1: 2.1418	Sterimol/B2: 3.1192	Sterimol/B3: 3.18203
Sterimol/B4: 7.36675	Sterimol/L: 14.9792

Surface and Volume Properties
Accessible surface: 468.759	Positive charged surface: 331.396	Negative charged surface: 137.363	Volume: 228.625
Hydrophobic surface: 297.345	Hydrophilic surface: 171.414

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.