MMsINC Database Search


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MMsINC code: MMs03525192

Type: Neutral
Formula: C₁₈H₁₉N₆+

SMILES:

[n+]12cc(n(c1cccc2)C)-c1ccc(cc1)\C=N\NC=1NCCN=1

InChI:

InChI=1/C18H19N6/c1-23-16(13-24-11-3-2-4-17(23)24)15-7-5-14(6-8-15)12-21-22-18-19-9-10-20-18/h2-8,11-13H,9-10H2,1H3,(H2,19,20,22)/q+1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.342 kcal/mol

Physical Properties
Molecular Weight: 319.392 g/mol	logS: -4.34229	SlogP: 1.6727	Reactive groups: 0

Topological Properties
Globularity: 0.00790818	Sterimol/B1: 2.12751	Sterimol/B2: 2.17702	Sterimol/B3: 3.28163
Sterimol/B4: 6.9747	Sterimol/L: 19.9042

Surface and Volume Properties
Accessible surface: 598.232	Positive charged surface: 460.57	Negative charged surface: 137.662	Volume: 317.75
Hydrophobic surface: 415.094	Hydrophilic surface: 183.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.