MMsINC Database Search


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MMsINC code: MMs01750529

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(C)c1cc2c3ncnc(NCCc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C19H18N4O/c1-24-14-7-8-16-15(11-14)17-18(23-16)19(22-12-21-17)20-10-9-13-5-3-2-4-6-13/h2-8,11-12,23H,9-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8194 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.38059	SlogP: 3.77427	Reactive groups: 0

Topological Properties
Globularity: 0.026405	Sterimol/B1: 3.61689	Sterimol/B2: 3.61901	Sterimol/B3: 3.85063
Sterimol/B4: 5.74155	Sterimol/L: 20.6835

Surface and Volume Properties
Accessible surface: 594.414	Positive charged surface: 400.075	Negative charged surface: 187.68	Volume: 311.5
Hydrophobic surface: 476.885	Hydrophilic surface: 117.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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.