MMsINC Database Search


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MMsINC code: MMs03256308

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1nn(c2c1cccc2)CN(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N4/c1-2-22(14-23-19-12-6-5-11-17(19)20-21-23)18-13-7-9-15-8-3-4-10-16(15)18/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.439 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -4.68301	SlogP: 4.3349	Reactive groups: 0

Topological Properties
Globularity: 0.102703	Sterimol/B1: 2.35802	Sterimol/B2: 4.90179	Sterimol/B3: 5.0243
Sterimol/B4: 6.01337	Sterimol/L: 15.6548

Surface and Volume Properties
Accessible surface: 532.122	Positive charged surface: 286.278	Negative charged surface: 239.107	Volume: 305.5
Hydrophobic surface: 444.544	Hydrophilic surface: 87.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.