MMsINC Database Search


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

MMsINC code: MMs00910140

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1CN(C(N)=C1c1nc2c(n1C)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3691 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.50811	SlogP: 2.95752	Reactive groups: 1

Topological Properties
Globularity: 0.0772202	Sterimol/B1: 2.67815	Sterimol/B2: 3.59911	Sterimol/B3: 5.49157
Sterimol/B4: 5.66872	Sterimol/L: 17.5956

Surface and Volume Properties
Accessible surface: 570.384	Positive charged surface: 364.059	Negative charged surface: 206.325	Volume: 313.125
Hydrophobic surface: 465.326	Hydrophilic surface: 105.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.