MMsINC Database Search


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

MMsINC code: MMs02175369

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C1N=C(NC(=N1)Nc1ccccc1)Nc1ccccc1

InChI:

InChI=1/C15H13N5O/c21-15-19-13(16-11-7-3-1-4-8-11)18-14(20-15)17-12-9-5-2-6-10-12/h1-10H,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.652 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -4.26223	SlogP: 2.6458	Reactive groups: 0

Topological Properties
Globularity: 0.0351901	Sterimol/B1: 2.88228	Sterimol/B2: 3.23992	Sterimol/B3: 3.53004
Sterimol/B4: 4.38757	Sterimol/L: 16.7524

Surface and Volume Properties
Accessible surface: 515.917	Positive charged surface: 297.284	Negative charged surface: 218.633	Volume: 260.375
Hydrophobic surface: 368.754	Hydrophilic surface: 147.163

Pharmacophoric Properties
Hydrogen bond donors: 3	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.