MMsINC Database Search


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MMsINC code: MMs00991410

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)c1cccnc1)cc3)CCCCC2

InChI:

InChI=1/C19H18N4O2/c24-18(13-5-4-9-20-12-13)21-14-7-8-16-15(11-14)19(25)23-10-3-1-2-6-17(23)22-16/h4-5,7-9,11-12H,1-3,6,10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9178 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.43338	SlogP: 3.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0280553	Sterimol/B1: 2.67412	Sterimol/B2: 2.73577	Sterimol/B3: 3.36757
Sterimol/B4: 6.70268	Sterimol/L: 18.1256

Surface and Volume Properties
Accessible surface: 571.091	Positive charged surface: 385.893	Negative charged surface: 185.198	Volume: 312.75
Hydrophobic surface: 467.904	Hydrophilic surface: 103.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.