MMsINC Database Search


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MMsINC code: MMs01855241

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC

InChI:

InChI=1/C19H18N4O2/c1-2-3-10-23-18-14(12-13-7-4-5-8-15(13)20-18)17(22-23)21-19(24)16-9-6-11-25-16/h4-9,11-12H,2-3,10H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6243 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -6.46423	SlogP: 4.4963	Reactive groups: 0

Topological Properties
Globularity: 0.0362719	Sterimol/B1: 2.11469	Sterimol/B2: 2.27395	Sterimol/B3: 4.32309
Sterimol/B4: 12.0368	Sterimol/L: 15.5281

Surface and Volume Properties
Accessible surface: 615.581	Positive charged surface: 369.496	Negative charged surface: 235.909	Volume: 319.375
Hydrophobic surface: 508.672	Hydrophilic surface: 106.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.