MMsINC Database Search


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

MMsINC code: MMs02282668

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2c(cc(\N=C\N(C)C)cc2)c2c1cccc2

InChI:

InChI=1/C15H15N3/c1-18(2)10-16-11-7-8-15-13(9-11)12-5-3-4-6-14(12)17-15/h3-10,17H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.046 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.60861	SlogP: 3.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0241486	Sterimol/B1: 2.48591	Sterimol/B2: 2.897	Sterimol/B3: 4.16668
Sterimol/B4: 6.35362	Sterimol/L: 16.0016

Surface and Volume Properties
Accessible surface: 488.419	Positive charged surface: 334.682	Negative charged surface: 142.35	Volume: 243
Hydrophobic surface: 450.306	Hydrophilic surface: 38.113

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