MMsINC Database Search


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

MMsINC code: MMs02587022

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C19H18N4O/c1-11-6-5-9-15(12(11)2)23-10-16(24)17(18(23)20)19-21-13-7-3-4-8-14(13)22-19/h3-9H,10,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9162 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.77457	SlogP: 2.89634	Reactive groups: 1

Topological Properties
Globularity: 0.0858627	Sterimol/B1: 2.68056	Sterimol/B2: 3.3035	Sterimol/B3: 5.98006
Sterimol/B4: 6.06969	Sterimol/L: 17.3347

Surface and Volume Properties
Accessible surface: 559.27	Positive charged surface: 341.392	Negative charged surface: 217.878	Volume: 307.625
Hydrophobic surface: 444.028	Hydrophilic surface: 115.242

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.