MMsINC Database Search


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

MMsINC code: MMs01743569

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H16N4O/c1-23-13-8-6-12(7-9-13)10-19-18-17-16(20-11-21-18)14-4-2-3-5-15(14)22-17/h2-9,11,22H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3317 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.31912	SlogP: 3.9982	Reactive groups: 0

Topological Properties
Globularity: 0.0413259	Sterimol/B1: 2.82673	Sterimol/B2: 3.20658	Sterimol/B3: 4.64062
Sterimol/B4: 7.41777	Sterimol/L: 18.1161

Surface and Volume Properties
Accessible surface: 569.502	Positive charged surface: 380.454	Negative charged surface: 183.863	Volume: 295.5
Hydrophobic surface: 455.513	Hydrophilic surface: 113.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.