MMsINC Database Search


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

MMsINC code: MMs00585033

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(N\N=C\C(=C/c1ccccc1)\C)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C19H19N5O/c1-14(11-15-7-4-3-5-8-15)13-20-23-19(25)17-12-16(21-22-17)18-9-6-10-24(18)2/h3-13H,1-2H3,(H,21,22)(H,23,25)/b14-11+,20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7827 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.35109	SlogP: 3.5935	Reactive groups: 0

Topological Properties
Globularity: 0.00928034	Sterimol/B1: 2.42632	Sterimol/B2: 2.92377	Sterimol/B3: 3.23102
Sterimol/B4: 5.14105	Sterimol/L: 21.8129

Surface and Volume Properties
Accessible surface: 629.672	Positive charged surface: 369.545	Negative charged surface: 260.127	Volume: 331.25
Hydrophobic surface: 466.226	Hydrophilic surface: 163.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.